Summary

IMPPAT Phytochemical identifier: IMPHY002389

Phytochemical name: Bacogenin-a1

Synonymous chemical names:
bacogenin-a1

Chemical structure information

SMILES:
OC[C@@]12CC(=O)[C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@]1(C)OC(C=C1C)(C)C

InChI:
InChI=1S/C30H48O4/c1-18-15-25(2,3)34-29(18,8)24-19-9-10-22-27(6)13-12-23(33)26(4,5)21(27)11-14-28(22,7)30(19,17-31)16-20(24)32/h15,19,21-24,31,33H,9-14,16-17H2,1-8H3/t19-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1

InChIKey:
YJMSOFNZNKEQHI-MEKROJDDSA-N

DeepSMILES:
OC[C@@]CC=O)[C@@H][C@H]5CC[C@H][C@@]9C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@]C)OCC=C5C)))C)C

Functional groups:
CC(C)=O, CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4CCCCC4C3CCC2C1C1C=CCO1

Scaffold Graph/Node level:
OC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCO1

Scaffold Graph level:
CC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.583

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Chemical structure download