Summary

IMPPAT Phytochemical identifier: IMPHY005750

Phytochemical name: Caccigenin

Synonymous chemical names:
caccigenin

External chemical identifiers:
CID:21594227, ZINC:ZINC000138706809, SureChEMBL:SCHEMBL5796286

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-29(21,6)28(17,5)11-12-30(18,24(35)36)15-22(25)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1

InChIKey:
ADFYMFQYUQYEQP-MUGVOSBHSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H]C6)O))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: 3.373

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Chemical structure download