Summary

IMPPAT Phytochemical identifier: IMPHY009422

Phytochemical name: Saikogenin B

Synonymous chemical names:
saikogenin b

External chemical identifiers:
CID:12315169

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Chemical structure information

SMILES:
OC[C@@]12CCC(C[C@H]2C2=CC=C3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C

InChI:
InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8-9,20-21,23-24,31-33H,10-18H2,1-7H3/t20-,21-,23-,24-,27-,28+,29+,30+/m0/s1

InChIKey:
KHCADSPICBKXES-JEDXJORJSA-N

DeepSMILES:
OC[C@]CCCC[C@H]6C=CC=C[C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C

Functional groups:
CC1=CC=C(C)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2=C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Oleanane triterpenoids

NP-Likeness score: 3.207

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Chemical structure download