Summary

IMPPAT Phytochemical identifier: IMPHY007754

Phytochemical name: Celsiogenin A

Synonymous chemical names:
celsiogenin a, olean-12,17(18)-dien-3β,23-diol (celsiogenin a)

External chemical identifiers:
CID:15173511

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CCC1=C2CC(CC1)(C)C)C)C

InChI:
InChI=1S/C29H46O2/c1-25(2)13-9-19-10-15-28(5)21(20(19)17-25)7-8-23-26(3)14-12-24(31)27(4,18-30)22(26)11-16-29(23,28)6/h7,22-24,30-31H,8-18H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-/m1/s1

InChIKey:
XZPOAFFSJSSOHZ-PVIILUSDSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CCC=C6CCCC6))C)C))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3=C(CCCC3)CCC2C2CCC3CCCCC3C2C1

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: 2.75

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Chemical structure download