Summary

IMPPAT Phytochemical identifier: IMPHY010249

Phytochemical name: Saikogenin C

Synonymous chemical names:
saikogenin c

External chemical identifiers:
CID:12315171, ZINC:ZINC000039205908, SureChEMBL:SCHEMBL8161697

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Chemical structure information

SMILES:
OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(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/h8-9,21-24,31-33H,10-18H2,1-7H3/t21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

InChIKey:
YBOARTSXXLBKCV-WTNJYQGSSA-N

DeepSMILES:
OC[C@]CCCCC6=C[C@]C[C@@H]%10O)))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H]C6C)C))O)))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12

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: 3.389

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Chemical structure download