Summary

IMPPAT Phytochemical identifier: IMPHY007782

Phytochemical name: Celsiogenin C

Synonymous chemical names:
celsiogenin c, olean-11,13(18)-dien-3β,22β,23,28-tetrol (celsiogenin c)

External chemical identifiers:
CID:101289743, ZINC:ZINC000238771728

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Chemical structure information

SMILES:
OC[C@]12CC[C@@]3(C(=C2CC(C[C@H]1O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO)O)C

InChI:
InChI=1S/C30H48O4/c1-25(2)15-20-19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-29(22,6)28(19,5)13-14-30(20,18-32)24(34)16-25/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1

InChIKey:
CWMIRGYSRKLIBL-DDSMDPGBSA-N

DeepSMILES:
OC[C@@]CC[C@@]C=C6CCC[C@H]%10O)))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))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: 3.154

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Chemical structure download