Summary

IMPPAT Phytochemical identifier: IMPHY001360

Phytochemical name: Caulophyllogenin

Synonymous chemical names:
caulophyllogenin

External chemical identifiers:
CID:104361, ChEMBL:CHEMBL2386968, ZINC:ZINC000031351476, SureChEMBL:SCHEMBL2597674, MolPort-006-129-942

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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)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1

InChIKey:
FABOBEOYNMHSHB-UAWZMHPWSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: 3.256

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Chemical structure download