Table 6.
The potential effective compounds and targets in endoemtriosis treatment.
| Scientific Name(TCM names) | compounds name | PubChem CID | Molecular Formula | OB(%) | DL | Structure | Potential targets |
|---|---|---|---|---|---|---|---|
|
Sparganium stoloniferum (Buch.-Ham. ex Graebn.) Buch.-Ham. ex Juz. (Sanleng) |
betulin/trochol* | 72326 | C30H50O2 | 15.48 | 0.78 |
|
LAS1L,PGR,NOS2,ACE |
| epibetulinic acid* | 485711 | C30H48O2 | 15.66 | 0.78 |
|
ADH1A,ADH1B,ADH1C,NCOA2,PGR | |
| hederagenin | 73299 | C30H48O4 | 36.91 | 0.75 |
|
ADH1B,ADH1C,ADRA1B,ADRB1,CYP2C8,GABRA2,IGHG1,PGR,PTGS1,PTGS2,CHRM1,CHRM2,CHRM3,GABRA5,RXRA,PDE3A,ADRB1,GABRA1,NCOA2,GABRA6 | |
|
Salvia miltiorrhiza Bunge (Danshen) |
salvianolic acid A* | 5281793 | C26H22O10 | 2.96 | 0.70 |
|
AKT1,BCL2,CDKN3,EIF3L,F10,PRSS1,CASP3, COL7A1,F7,PTPN6,CCND1 |
| dihydrotanshinone I | 11425923 | C18H14O3 | 45.04 | 0.36 |
|
PIK3CG,ADRA1A,ADRA1B,ADRB1,ADRB2, CHRNA7,GABRA1,IGHG1,PRKACA,HTR3A, PTGS1,PTGS2,HSP90AB1,RXRA,NCOA2 |
|
| rosmarinic acid* | 5281792 | C18H16O8 | 1.38 | 0.35 |
|
F2,ESR1,AR,PPARG,PTGS2,DPP4,PRSS1,NFKB3,IKBKB,CDKN3,EIF3L,MAPK1,CASP3,STAT1,CCL13,MGAM,IL2,IL4R,IDO1,IGHG1, | |
| oleic acid* | 445639 | C18H34O2 | 33.13 | 0.14 |
|
ADRA1D,ADRB1,ADRB2,EDN1,ERBB2,PLAU,SOD1,ADH1A,ADH1B,ADH1C,BDNF,CETP,CITED1,CRP,ENPEP,F10,FABP1,HMGCR,IGHG1,MPO,NCOA2,PLG,PON1,PPARG,PTGS1,PTGS2,RXRA,TEP1,UCP2,UCP3,GCG,SCD,INS,RXRB,DNPEP,RBP2,GAP43,SOAT1,CHRM1,PPARD,CAT,CCK,CHRM3,CYP2C8,LPL,NTRK2,PAM,PDE3A,PDX1,PPARA,PTPN6,PYY,SERPINE1,SLC2A1,KCNA4,KCNMA1,RHO,PGR | |
| tanshinlactone | 5321617 | C17H12O3 | 45.04 | 0.36 |
|
MMP9,ALB,MMP13 | |
| tanshinol A | 5321622 | C18H12O4 | 21.31 | 0.41 |
|
AR,F2,PIK3CG,DPP4,PTGS2,RXRA | |
| tanshinone IIA | 164676 | C19H18O3 | 49.89 | 0.40 |
|
ACHE,ADRA1A,ADRB1,ADRB2,CASP3,CHRM1,F2,OPRM1,CHRM2,DPP4,RXRA,PTGS2, CHRM5,CHRNA7,OPRD1,CHRM3,CHRM4,DRD1,NFKB3,CYP1A1,EDN1,BCL2,FOS,TP53,CYP1A2,CYP3A4,ITGB3,JUN,MMP9 | |
| tanshinone IIB | 184102 | C19H18O4 | 21.07 | 0.45 |
|
ACHE,ADRB1,ADRB2,AR,CCNA2,CHEK1,DPP4,OPRD1,OPRM1,GSK3B,PRSS1,ESR1,PTGS2CDK13,PIM1,CHRM1,F2,CHRNA7 | |
| corosolic acid* | 6918774 | C30H48O4 | 15.16 | 0.74 |
|
NTRK2,CYP2C9,JAK3,NR1I2,PIK3CA,MAPK1,NOS3,CFTR,FLT1,SNAI2,VDR,CYP3A4,ALB,CYP2C19,MTOR,GSK3B,DNMT1,CYP3A5,BRAF | |
| luteolin | 5280445 | C15H10O6 | 36.16 | 0.25 |
|
CASP3,CCND1,CDKN3,EGFR,IL6,PCNA,PTGES,TP53,TYR,MMP1,CD40LG,GSTP1,HMOX1,IL10,MMP9,PPARG,PRKACA,PRSS1,CASP7,ICAM1,IL2,MET,IL4R,CASP9,CCNB1,IKBKG,NUF2,PIK3CG,PTGS1,PTGS2,RB1,SLC2A4,TNF,TOP2A,XDH,ERBB2,JUN,MCL1,MDM2,NFKB3,HSP90AB1,INSR,NCOA2,VEGFA | |
| danshenol B | 3083515 | C22H26O4 | 57.95 | 0.56 |
|
OPRM1,CA2,NR3C1,TOP2A,HSP90AB1,PTGS2,PGR | |
| cryptotanshinone | 160254 | C19H20O3 | 52.34 | 0.40 |
|
ADRA1A,ADRA1B,ADRA1D,ADRB1,ADRB2,APP,BCL2L1,BIRC5,CHRM1,CHRM3,CHRM4,CHRNA7 | |
| Prunus persica (L.) Batsch (Taoren) | amygdalin | 34751 | C20H27NO11 | 55.38 | 0.78 |
|
PTGS1,PTGS2,HSP90AB1,PIK3CG,PRKACA,NCOA2, CAMTA3 |
|
Wolfiporia extensa(Peck) Ginns (Fuling) |
poricoic acid A* | 5471851 | C31H46O5 | 30.61 | 0.76 |
|
TOP2A,CYP2A6,CYP3A4,CTNNB1,PGR,CYP3A4,HDAC3,CYP1B1,CYP2A6,NR3C2,TOP2A |
| Paeonia suffruticosa Andrews (Mudanpi) | benzoylpaeoniflorin | 21631106 | C30H32O12 | 31.14 | 0.54 |
|
CYP2A6,CYP2B6,KDM1A,CYP1B1,MTOR,FABP2,HMOX1 |
| mairin/betulic acid | 64971 | C30H48O3 | 55.38 | 0.78 |
|
CYCS,LMNB1,SP1,PNLIP,NOS3,CASP3,AKT1,BIRC5,TOP1,TOP2A,PGR | |
| ursolic acid* | 64945 | C30H48O3 | 16.77 | 0.75 |
|
NR1I2,NTRK2,CYP2A6,CYP2C9,JAK3,CD40LG,FLT1,NR3C2,HSD17B1,PIK3CA,NOS2,CYP2D6,NR3C1,CYP3A5,MAPK10,GSK3B,CNR1,NOS3,CYP2C19,JAK2,FABP2,PDE5A,BRAF,CYP3A4,BMPR1B,NR5A1,IRS1,MAP3K7,MTOR,ALB,DNMT1,MAPK3,KDM1A,BCHE,MAPK8,RAF1,CFTR,CYP17A1,ADORA2A,VDR,NR5A2,EGFR,PLAT | |
|
Paeonia lactiflora Pall. (Shaoyao-Chishao/Baishao) |
paeoniflorin | 442534 | C23H28O11 | 53.87 | 0.79 |
|
IL6,LBP |
| paeonol* | 11092 | C9H10O3 | 28.79 | 0.04 |
|
CHRM1,MAOB,PTEN,TYRP1,CHRM2,MAPK1,PTGS1,PTGS2,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,AHSA1,AKT1,BAX,BCL2,ADRA1A,ADRB2,AKT1,BCL2,ICAM1,MAOB,PTGS1,CHRM2,IKBKG,MAOA,MAOA,TNF,RELA,SLC6A2,SLC6A2,IL2 | |
|
Cyperus rotundus L. (Xiangfu) |
oleanoic acid* | 485707 | C30H48O3 | 12.84 | 0.34 |
|
NR1I2,CYP2C9,NR3C2,CYP2A6,SERPINC1,PIK3CA,JAK3,NR3C1,PDE5A,HMOX1,VDR,CES1,MAPK10,CYP3A5,CYP3A4,NOS3,FABP2,BRAF,MTOR,CFTR,CDH1,CD40LG,CYP2C19,FLT1,DNMT3A,HDAC3 |
| kaempferol | 5280863 | C15H10O6 | 41.88 | 0.24 |
|
CYP1A1,PSMD3,SELE,CYP1B1,F2,GABRA2,HSP90AB1,NCOA2,NR1I3,CHRM2,DPP4,MMP1,PTGS2,CYP3A4,ACHE,ADRA1B,AHR,AHSA1,AKR1C3,AKT1,ALOX5,AR,BAX,BCL2,CYP1A2,GSTM1,NR1I2,PPARG,ICAM1,SLPI,CHRM1,PIK3CG,DIO1,F7,IKBKB,NOS2,PGR,PPP3CA,PRSS1,SLC2A4,STAT1,TNF,XDH,CASP3,GSTM2,GSTP1,JUN,MAPK8,NOS3,RELA,PRKACA,VCAM1,GABRA1,HAS2,HMOX1,INSR,PTGS1 | |
|
Curcuma phaeocaulis Valeton (Ezhu) |
curcumin* | 969516 | C21H20O6 | 5.15 | 0.41 |
|
SULT1A1,CNR1,MMP1 |
| bisdemethoxycurcumin | 5315472 | C19H16O4 | 77.38 | 0.26 |
|
SULT1A1,COMT,MMP1,NT5E | |
| isocurcumenol* | 5255901 | C15H22O2 | 97.67 | 0.13 |
|
GRIK2,CHRM3,CHRM1,PTGS2,CHRM2,GABRA1,CHRNA7,GABRA6 | |
| β-elemene* | 6918391 | C15H24 | 25.63 | 0.06 |
|
PTGS2,GABRA2,RXRA,NET,CHRM2,GABRA1,GABRA6,PTGS1,CHRM3,CHRM1,ADRA1A,CHRNA7,NCOA2,GABRA5,BCL2,CDKN3,EIF3L,RB1,TP53,TEP1,RUNX1T1,CRK2,CCNB1,RHOA | |
| β-caryophyllene* | 5281515 | C15H24 | 29.70 | 0.09 |
|
PTGS1,CHRM3,CHRM1,PTGS2,GABRA2,RXRA,CHRM2,ADRA1B,CHRNA2,GABRA1,NCOA2,GABRA6,NET,ADRA1A,SLC6A2,IL6 | |
| curcumol* | 14240392 | C15H24O2 | 109.64 | 0.13 |
|
PGR,NR3C1,CHRM3,CHRM2 | |
| γ-elemene* | 6432312 | C15H24 | 23.79 | 0.06 |
|
CHRM2,PTGS1,PTGS2,RXRA,ADRA1A,RXRA,GABRA2,GABRA1,GABRA6,PTGS1,CHRM3 | |
| Corydalis Corydalis yanhusuo (Y.H.Chou & Chun C.Hsu) W.T.Wang ex Z.Y.Su & C.Y.Wu (Yanhusuo) | corydaline | 101301 | C22H27NO4 | 65.84 | 0.68 |
|
SLC6A2,CHRM1,DRD1,DRD2,OPRM1,CHRM4,RXRA,OPRD1,SLC6A4,TOP2A,CHRM3,ADRA1B,ADRA1D,ADRA2B,ADRB1,ADRB2,CA2,HTR2A,HSP90AB1,KCNA4,RXRB |
| coptisine | 72321 | C19H14ClNO4 | 30.67 | 0.86 |
|
KCNA4,PTGS2,PTGS1,ADRB1,AR,NOS2,PRSS1,NOS3,ESR1 | |
| berberine | 12456 | C20H18ClNO4 | 36.86 | 0.78 |
|
F10,PTGS2,RXRA,PRKACA,NCOA2,ADRB1,ADRB2,AR,NOS2,PRSS1,HSP90AB1,ESR1,KCNA4,NOS3 | |
| dehydrocorybulbine | 101879963 | C21H22NO4+ | 46.97 | 0.63 |
|
CHEK1,NCOA2,PTGS2,ESR1,KCNA4,MAPK14,RXRA,ADRB1,AR,NOS2,PRSS1,PTGS1,PIM1 | |
| stylopine/tetrahydrocoptisine | 6770 | C19H17NO4 | 48.25 | 0.85 |
|
CHRM4,CHRM1,CHRM3,RXRA,OPRD1,ADRA1B,ADRA1D,ADRB1,ADRB2,HTR2A,OPRM1,HTR3A,SLC6A2,PTGS1,PTGS2 | |
| canadine | 34458 | C20H21NO4 | 55.37 | 0.77 |
|
CHRM1,DRD1,HSP90AB1,OPRD1,OPRM1,RXRA,SLC6A4,HTR3A,PTGS1,CHRM4,CHRM2,CHRM3,ADRA1A,ADRA1B,ADRA1D,ADRA2C,ADRB1,ADRB2,HTR2A,KCNA4,SLC6A2,F10,KCNMA1,PRKACA | |
| capaurine | 94149 | C21H25NO5 | 62.91 | 0.69 |
|
CHRM1,DRD1,KDR,OPRD1,OPRM1,SLC6A4,KCNA4,CHRM3,ADRA1B,ADRA1D,ADRB1,ADRB2,CA2,HTR2A,PTGS1,RXRA,SLC6A2,TOP2A,CHRM4,F10,HSP90AB1,KCNMA1,NOS3, RXRB | |
| palmatine | 19009 | C21H22NO4 + | 64.60 | 0.65 |
|
PIM1,CDK13,NCOA2,RXRA,PTGS2,ESR1,HSP90AB1,ADRB1,ADRB2,AR,ESR2,F7,NOS2,PRSS1,KCNA4,NOS3,PRKACA,PTGS1 | |
| (S)-Scoulerine | 439654 | C19H21NO4 | 32.28 | 0.54 |
|
KCNA4,RXRA,CHRM1,DRD1,OPRM1,PTGS2,CA2,PTGS1,CHRM4,F10,CHRM2,CHRM3,NCOA2,OPRD1,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,F7,HSP90AB1,HTR2A,PDE3A,SLC6A2,TOP2A,SLC6A4 | |
|
Cinnamomum cassia (L.) J.Presl (Guizhi) |
syringaresinol* | 100067 | C22H26O8 | 3.29 | 0.72 |
|
KCNA4,ADRB1,F10,PTGS2,TOP2A,NCOA2,CAMTA3,HSP90AB1 |
|
Carthamus tinctorius L. (Honghua) |
hydroxysafflor yellow A* | 6443665 | C27H32O16 | 4.77 | 0.68 |
|
NR3C1,SIRT1,CAT |
| rutin* | 5280805 | C27H30O16 | 3.20 | 0.68 |
|
TOP2A,NFKB3,TNF,IL6,CASP3,POR,SOD1,CAT,IL-1beta,CXCL8,PRKCB,ALOX5,HMGCR,HAS2,GSTP1,DIO1,C5AR1,INS,FCER2,ITGB2,TBXA2R | |
|
Astragalus mongholicus Bunge (Huangqi) |
Isoastragaloside I* | 13996685 | C45H72O16 | 46.79 | 0.11 |
|
CYP17A1,CYP2D6,NR1I2,NOS3,CYP3A4,CYP3A5 |
| quercetin | 5280343 | C15H10O7 | 46.43 | 0.28 |
|
CASP8,CD40LG,CYP1A1,DPP4,IRF1,KCNA4,MMP2,NPEPPS,POR,PPARD,SELE,SOD1,CASP3,CDKN3,CHUK,CLDN4,COL1A1,COL3A1,CRP,CTSD,CXCL10,CXCL11,DIO1,EGFR,EIF3L,ELK1,F10,F2,FOS,GABRA1,GSTM2,HIF1A,HK2,HSP90AB1,IGF1R,IL10,IL6,JUN,MAOB,MPO,NCF1,NCOA2,PCOLCE,PLAT,PON1,PRKACA,PRKCB,PTEN,PTGER3,PTGS1,PTGS2,RXRA,TGFB1,TOP2A,E2F2,INSR,MMP1,THBD,CXCL2,HSPA5,HSPB1,MMP3,NFE2L2,PIK3CG,PPARG,CYP1B1,NOS3,RUNX2,TP53,IFNG,ABCA2,ACACA,ACHE,ACPP,ADRB1,ADRB2,AHR,AHSA1,AKR1B1,AKT1,ALOX5,AR,BAX,BCL2,BCL2L1,BIRC5,CCNB1,CYP3A4,IL1R1,IL2,MMP9,PLAU,PRKCARELA,CXCL8,ICAM1,IL1α,MGAM,ODC1,EGF,F7,GJA1,MAPK1,NR1I3,CASP9,CCL13,ERBB2,ERBB3,F3,HSF1,IKBKG,IL1b,NQO1,NR1I2,PARP1,PPARA,PRSS1,PSMD3,RAF1,RASA1,RASSF1,RASSF5,RB1,SERPINE1,SLC2A4,SPP1,STAT1,SULT1E1,TNF,VEGFA,XDH,CYP1A2,GSTM1,GSTP1,HAS2,RUNX1T1,CCND1,CHEK2,VCAM1,E2F1,HMOX1,NFKB3 | |
| formononetin | 442813 | C22H22O9 | 66.39 | 0.21 |
|
ACHE,ADRA1A,ADRB2,AR,ATP5F1B,CCNA2,CDK13,GSK3B,NOS2,PPARG,PRSS1,CHEK1,ESR1,HSP90AB1,IL4R,PRKACA,PTGS1,PTGS2,SLC6A4,DPP4,HSD3B1,JUN,MAOB,MAPK14,PKIA,PIM1,CHRM1,ESR2,F2,PDE3A,SIRT1,NOS3,RXRA,SLC6A2 | |
| calycosin | 5280448 | C16H12O5 | 47.75 | 0.24 |
|
HSP90AB1,NOS2,ESR2,MAPK14,PRKACA,PTGS1,PTGS2,DPP4,GSK3B,CCNA2,CDK13,CHEK1,NCOA2,PIM1,PPARG,PDE3A,ADRB2,AR,ESR1,PRSS1,RXRA | |
|
Angelica sinensis var. wilsonii (H.Wolff) Z.H.Pan & M.F.Watson (Danggui) |
stigmasterol | 5280794 | C29H48O | 43.83 | 0.76 |
|
ADH1C,ADRA1A,ADRA1B,ADRA2A,ADRB1,ADRB2,AKR1B1,HTR2A,PTGS1,CHRM1,CHRM2,CHRM3,CHRNA7,GABRA1,IGHG1,NCOA2,NCOA2,PGR,PRKACA,PTGS1,PTGS2,RXRA,PLAU,ADRB2,MAOB,LTA4H,MAOA,NR3C2,NR3C2,SLC6A2 |
| ferulic acid | 445858 | C10H10O4 | 39.56 | 0.06 |
|
PTGS1,PTGS2,NOS3,ADRA2A,NET,ADRA2B,SLC6A2,ADRB2,LTA4H,MAOB,MAOA,PRKACA,CHRM2 | |
|
Conioselinum anthriscoides ‘Chuanxiong' (Chuanxiong) |
myricanone | 161748 | C21H24O5 | 40.60 | 0.51 |
|
NOS2,PTGS1,F2,KCNA4,ESR1,AR,ADRB1,PPARG,PTGS2,F7,KDR,RXRA,PDE3A,ADRB2,ESR2,DPP4,MAPK14,GSK3B,HSP90AB1,CDK13,CHEK1,IGHG1,PIM1,CCNA2 |
*These compounds were predicted with low oral bioavailability (OB) and drug-likeness (DL) values in database, but could have potential therapeutic value from literature and network pharmacology.
The major compounds and targets network were showed in Figure 8B.