Summary

IMPPAT Phytochemical identifier: IMPHY007763

Phytochemical name: Celsiogenin B

Synonymous chemical names:
celsiogenin b, olean-11,13(18)-dien-3β,23, 28-triol (celsiogenin b)

External chemical identifiers:
CID:21633168

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Chemical structure information

SMILES:
OC[C@@]12CCC(CC2=C2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C

InChI:
InChI=1S/C30H48O3/c1-25(2)13-15-30(19-32)16-14-28(5)20(21(30)17-25)7-8-23-26(3)11-10-24(33)27(4,18-31)22(26)9-12-29(23,28)6/h7-8,22-24,31-33H,9-19H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-,30-/m1/s1

InChIKey:
WUQZOBFEESMPQH-PNKPOSSXSA-N

DeepSMILES:
OC[C@]CCCCC6=C[C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))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: 3.001

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Chemical structure download