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. 2022 Feb 1;70(8):2752–2761. doi: 10.1021/acs.jafc.2c00237

Table 1. Compounds Predicted by the Classifier to Be CYP3A4 Inhibitors.

FooDB ID CAS no. name MW AlogP HBA HBD pred. index lit. IC50 (μM) reference
FDB022708 52-53-9 verapamil 455.6 4.0 5 0 0.93 2 (21)
FDB016335 961-29-5 isoliquiritigenin 256.3 2.8 4 3 0.92 14.51 (22)
FDB000449 94-62-2 piperine 285.3 2.8 3 0 0.91 17 (23)
FDB000444 25924-78-1 piperyline 271.3 2.3 3 0 0.89 3.6 (23)
FDB011523 485-61-0 graveoline 279.3 3.8 3 0 0.89   new
FDB015236 342371-98-6 pipercyclobutanamide B 596.7 5.2 6 0 0.89   new
FDB015235 479068-69-4 pipercyclobutanamide A 570.7 4.7 6 0 0.88   new
FDB020288 500757-86-8 dipiperamide E 570.7 4.7 6 0 0.88 0.63 (23)
FDB000678 480-41-1 naringenin 272.3 2.3 5 3 0.87 8.8 (24)
FDB011479 6035-40-1 gnoscopine 413.4 3.0 7 0 0.87   new
FDB016658 1668-33-3 demethoxykanugin 326.3 3.6 6 0 0.87   new
FDB018430 112448-63-2 5-methoxyhinokinin 384.4 3.6 7 0 0.86   new
FDB020287 500757-85-7 dipiperamide D 596.7 5.2 6 0 0.86 0.79 (23)
FDB018555 69239-53-8 5-geranyloxy-8-methoxy-psoralen 368.4 5.3 5 0 0.86   new
FDB012066 23512-46-1 piperanine 287.4 3.2 3 0 0.86   new
FDB011280 101751-72-8 isoyatein 400.4 3.8 7 0 0.85   new
FDB014637 751-03-1 obacunone 454.5 2.1 7 0 0.85 20.9 (25)
FDB011672 94-59-7 safrole 162.2 2.6 2 0 0.84 >100 (24)
FDB019057 432041-19-5 dipiperamide A 570.7 4.8 6 0 0.84 0.18 (23)
FDB003977 2543-94-4 phellopterin 300.3 3.5 5 0 0.83 1 (26)
FDB018269 117137-65-2 4,5-dihydropiperyline 273.3 2.7 3 0 0.83   new
FDB011395 15358-38-0 oxonantenine 335.3 2.8 6 0 0.83   new
FDB020111 155416-22-1 simulanoquinoline 618.7 6.4 7 0 0.83   new
FDB001651 3187-53-9 anhydropisatin 296.3 3.3 5 0 0.83   new
FDB005955 477-47-4 picropodophyllin 414.4 2.1 8 1 0.83   new
FDB011580 120834-89-1 lambertine 337.4 3.2 4 0 0.82   new
FDB019058 432041-21-9 dipiperamide C 556.6 4.2 6 0 0.82 0.48 (23)
FDB012402 1242-81-5 dehydroneotenone 336.3 3.3 6 0 0.82   new
FDB001446 133067-72-8 (3R)-sophorol 300.3 2.2 6 2 0.81   new
FDB012745 583-34-6 piperettine 311.4 3.2 3 0 0.81   new
FDB017387 93767-25-0 jangomolide 468.5 1.4 8 0 0.81   new
FDB018040 117137-67-4 brachyamide B 327.4 4.1 3 0 0.81   new
FDB012281 1006528-8 dolineone 336.3 2.7 6 0 0.81   new
FDB013402 205,115-74-8 lansiumarin B 370.4 4.1 6 1 0.81   new
FDB005049 1180-71-8 limonin 470.5 0.9 8 0 0.81 19.1 (27)
FDB002789 521-32-4 bilobetin 552.5 6.1 10 5 0.81   new
FDB001536 2196-14-7 7,4′-dihydroxyflavone 254.2 3.3 4 2 0.81   new
FDB015348 107534-93-0 macelignan 328.4 5.2 4 1 0.81 >100 (28)
FDB020938 154490-59-2 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 347.4 3.9 5 0 0.80   new
FDB011383 36285-03-7 dehydroaporheine 277.3 3.7 2 0 0.80   new
FDB014514 1063-77-0 nomilin 514.6 1.6 9 0 0.80 10.4 (25)
FDB018057 12751-00-7 cicerin 330.3 2.2 7 2 0.80   new
FDB014460 101560-02-5 dukunolide D 468.5 1.4 8 2 0.80   new
FDB011902 481-46-9 ginkgetin 566.5 6.3 10 4 0.80   new
FDB021029 159465-79-9 8-methyldihydrochelerythrine 363.4 4.3 4 0 0.80   new
FDB012143 548-19-6 isoginkgetin 566.5 6.3 10 4 0.80   new
FDB014461 101559-97-1 dukunolide E 484.5 0.2 9 2 0.79   new
FDB002651 60132-69-6 betagarin 328.3 2.8 6 0 0.79   new
FDB018039 117137-68-5 (2E,4E,8E)-piperamide-C9:3 325.4 3.7 3 0 0.79 4.2 (23)
FDB002766 480-44-4 acacetin 284.3 3.3 5 2 0.79 1.2 (24)
FDB006932 437-64-9 genkwanin 284.3 3.3 5 2 0.79   new
FDB002709 28768-44-7 (+)-12α-hydroxypachyrrhizone 382.3 2.0 8 1 0.79   new
FDB020627 107584-38-3 dehydropipernonaline 339.4 4.1 3 0 0.79   new
FDB017322 77053-35-1 5′-methoxybilobetin 582.5 6.1 11 5 0.78   new
FDB013739 20086-05-9 diosbulbin A 376.4 0.5 7 1 0.78   new
FDB018042 112448-68-7 (2E,6E)-piperamide-C7:2 299.4 3.2 3 0 0.78   new
FDB014182 223558-40-5 vitisifuran B 904.9 11.0 12 9 0.78   new
FDB018566 105866-30-6 epoxybergamottin 354.4 4.1 5 0 0.77 1.5 (29)
FDB000586 3736-83-2 erosnin 320.3 3.3 6 0 0.77   new
FDB013340 223591-28-4 vitisifuran A 904.9 10.9 12 10 0.77   new
FDB003953 482-45-1 isoimperatorin 270.3 3.5 4 0 0.77 2.7 (26)
FDB015532 90–29-9 pseudobaptigenin 282.2 2.9 5 1 0.77   new
FDB015547 14348-21-1 cnidicin 354.4 5.0 5 0 0.77   new
FDB014654 607-91-0 myristicin 192.2 2.6 3 0 0.76 43.2 (24)
FDB001853 1009344-00-6 kuguacin B 418.5 3.8 4 1 0.76   new
FDB006431 482-48-4 isobergapten 216.2 2.1 4 0 0.76 >100 (26)
FDB001777 23740-25-2 oxoxylopine 305.3 2.9 5 0 0.76   new
FDB019861 267428-36-4 paradisin C 726.8 8.0 11 2 0.76 1 (30)
FDB011388 70560-83-8 isodomesticine 325.4 3.1 4 1 0.76   new
FDB014401 3264-90-2 deacetylnomilin 472.5 1.3 8 1 0.75 63.2 (25)
FDB019053 1240562-92-8 argenteane 654.8 10.0 8 2 0.75   new
FDB011478 521-40-4 narcotoline 399.4 2.8 7 1 0.75   new
FDB011746 223591-26-2 viniferifuran 452.5 6.0 6 5 0.75   new
FDB000714 131-12-4 pimpinellidine 246.2 2.1 5 0 0.75   new
FDB019556 37687-34-6 xi-8-acetonyldihydrosanguinarine 389.4 3.4 5 0 0.75   new
FDB018295 101140-06-1 3,8″-biapigenin 538.5 5.8 10 6 0.75 0.082 (31)
FDB097289 84,870-54-2 gnetin C 454.5 5.5 6 5 0.75   new
FDB023165 2086-83-1 berberine 336.4 3.7 4 0 0.75 48.9 (32)
FDB001445 21495-84-1 2-hydroxypseudobaptigenin 298.2 2.7 6 2 0.74   new
FDB097354 153-18-4 rutin 678.7 8.6 8 7 0.74 45 (33)
FDB012178 259244-41-2 isopiperolein B 343.5 4.7 3 0 0.74   new
FDB016343 60857-34-3 2,3-dihydro-5,5′,7,7′-tetrahydroxy-2-(4-hydroxyphenyl)[3,8′-bi-4H-1-benzopyran]-4,4′-dione 448.4 3.3 9 5 0.74   new
FDB002183 30505-89-6 piperolein B 343.5 4.7 3 0 0.74 1.4 (23)
FDB002417 520-30-9 norartocarpetin 286.2 2.8 6 4 0.73   new
FDB013637 989-23-1 desoxylimonin 454.5 1.7 7 0 0.73   new
FDB016542 107585-75-1 dihydroeucomin 316.3 2.6 6 3 0.73   new
FDB021208 165883-77-2 r-viniferin 906.9 10.5 12 9 0.73   new
FDB016339 51828-10-5 2′-methylisoliquiritigenin 270.3 3.0 4 2 0.73   new
FDB018041 62510-52-5 tricholein 329.4 4.3 3 0 0.73 2.8 (23)
FDB002688 28617-71-2 13α-hydroxydolineone 352.3 2.1 7 1 0.73   new
FDB000319 62218-13-7 δ-viniferin 454.5 5.5 6 5 0.73   new
FDB019636 462636-73-3 gnemonol A 696.7 7.6 10 8 0.73   new
FDB015723 67567-13-9 diosbulbin H 418.5 1.7 7 1 0.73   new
FDB010679 75022-26-3 dihydroretrofractamide B 357.5 5.6 3 1 0.72   new
FDB022660 3735-01-1 aminoparathion 261.3 2.6 3 1 0.72   new
FDB013871 111004-32-1 isocyclocalamin 502.6 0.9 9 1 0.72   new
FDB093560 16851-21-1 morelloflavone 556.5 4.8 11 7 0.72   new
FDB015548 2035-15-6 maackiain 284.3 2.4 5 1 0.72 52.91 (34)
FDB013403 205115-73-7 lansiumarin A 352.4 4.3 5 0 0.72   new
FDB011386 2466-42-4 neolitsine 323.3 3.1 4 0 0.72   new
FDB002141 517-66-8 dicentrine 339.4 3.3 4 0 0.72   new
FDB016352 16266-97-0 3,5,6-trimethoxyflavone 312.3 3.8 5 0 0.72   new
FDB000610 480-43-3 isosakuranetin 286.3 2.5 5 2 0.71 4.3 (35)
FDB011387 41787-55-7 cryptodorine 309.3 2.6 4 0 0.71   new
FDB000082 487-52-5 butein 272.3 2.5 5 4 0.71   new
FDB014643 74751-39-6 cyclocalamin 502.6 0.9 9 1 0.71   new
FDB015719 20086-06-0 diosbulbin B 344.4 0.9 6 0 0.71   new
FDB012616 530-22-3 egonol 326.3 3.8 5 1 0.71   new
FDB011341 168037-22-7 miyabenol C 680.7 8.0 9 7 0.71   new
FDB001472 2957-21-3 sakuranetin 286.3 2.5 5 2 0.71 <10 (36)
FDB011998 1983-72-8 medicagol 296.2 2.9 6 1 0.71   new
FDB019458 485794-76-1 pipertipine 329.4 4.3 3 0 0.71   new
FDB014215 313485-83-5 ginsenoyne N 462.7 8.6 2 0 0.71   new
FDB001753 20979-50-4 7,4’-dimethoxyflavone 282.3 3.8 4 0 0.71   new
FDB011382 5890-28-8 cassythicine 325.4 3.1 4 1 0.70   new