Summary

IMPPAT Phytochemical identifier: IMPHY002474

Phytochemical name: Cordepressenic acid

Synonymous chemical names:
cordepressenic acid

External chemical identifiers:
CID:101607227

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Chemical structure information

SMILES:
CC1=CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H]([C@]1(C)C(=O)O)O)C(=O)O

InChI:
InChI=1S/C30H44O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(22(30)17(16)2)7-8-20-26(3)15-19(31)23(32)29(6,24(33)34)21(26)10-11-28(20,27)5/h7,9,17,19-23,31-32H,8,10-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,19+,20+,21+,22-,23-,26+,27+,28+,29+,30-/m0/s1

InChIKey:
BLVKOUKLGRRNGG-GKOPUGEQSA-N

DeepSMILES:
CC=CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H][C@]6C)C=O)O)))O))))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1

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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.119

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Chemical structure download