Table 2.

The affinity of the putative compounds with core targets.

Compound	Affinity -TP53 (kcal/mol)	Affinity-FN1 (kcal/mol)	Affinity-ESR1 (kcal/mol)	Affinity-CDK2 (kcal/mol)	Affinity -HSPA5 (kcal/mol)
Dehydrotanshinone II A	−7.6	−4.0	−8.7	−11.5	−8.3
3β-acetoxyatractylone	−6.8	−3.3	−8.7	−8.6	−6.9
baicalein	−6.6	−4.0	−8.4	−8.7	−9.7
kaempferol	−6.4	−3.9	−8.3	−8.4	−8.8
wogonin	−6.9	−3.9	−8.3	−8.7	−7.9
quercetin	−6.5	−3.9	−8.1	−8.8	−8.2
Phellopterin	−6.6	−3.4	−7.9	−8.5	−7.0
phellamurin_qt	−7.4	−3.8	−7.2	−9.4	−7.8
Mandenol	−4.3	−1.6	−7.1	−6.4	−4.2
rutaecarpine	−8.3	−4.2	−7.0	−10.5	−9.6
2-Monoolein	−4.9	−2.1	−6.6	−6.5	−4.7
Spinasterol	−7.9	−3.8	−6.5	−9.1	−8.3
beta-sitosterol	−7.3	−3.4	−6.5	−10.6	−7.6
Phellavin_qt	−7.1	−3.7	−6.2	−9.5	−7.7
CLR	−7.0	−3.2	−6.1	−9.9	−8.1
poriferast-5-en-3beta-ol	−7.6	−3.1	−6.1	−9.9	−7.0
sitosterol	−6.8	−3.1	−6.0	−10.2	−7.7
Stigmasterol	−7.8	−3.9	−5.9	−9.8	−8.1
Sitosterol alpha1	−7.2	−3.6	−5.6	−9.8	−8.4
Fumarine	−7.4	−3.9	−5.5	−9.5	−8.9
Chelerythrine	−7.6	−3.6	−5.5	−10.4	−8.2
Worenine	−7.7	−4.3	−5.4	−10.9	−9.0
poriferasta-7	−7.1	−3.5	−5.3	−10.4	−7.6
epiberberine	−6.8	−3.8	−5.1	−9.4	−8.6
Cavidine	−6.9	−3.9	−4.9	−8.7	−8.1
berberine	−7.3	−3.8	−4.8	−9.6	−8.0
thalifendine	−6.8	−4.0	−4.7	−9.6	−8.3
(S)-Canadine	−6.7	−3.8	−4.7	−9.1	−8.1
berberrubine	−6.9	−3.8	−4.7	−9.5	−7.6
Inophyllum E	−8.6	−4.4	−4.2	−11.7	−9.7
coptisine	−7.4	−4.0	−4.2	−10.1	−8.9
Isocorypalmine	−6.5	−3.9	−4	−8.7	−7.5
palmatine	−6.5	−3.6	−3.6	−8.8	−7.2