Summary

IMPPAT Phytochemical identifier: IMPHY006167

Phytochemical name: Bryophyllin A

Synonymous chemical names:
bryophyllin a

External chemical identifiers:
CID:5488801, ChEMBL:CHEMBL521354, ZINC:ZINC000008234198

---

Chemical structure information

SMILES:
O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C

InChI:
InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

InChIKey:
BMRNQSAXDJQXEL-BGJAGFQLSA-N

DeepSMILES:
O=C[C@][C@H]C[C@H]C[C@]6CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))O[C@@]O8)O6)C

Functional groups:
CC=O, CO, C[C@@](OC)(OC)OC, c=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(CC(C5)C23)C4)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Bufadienolides

NP-Likeness score: 3.243

---

Chemical structure download