Summary

IMPPAT Phytochemical identifier: IMPHY005746

Phytochemical name: Entagenic acid

Synonymous chemical names:
entagenic acid, entagenic acids

External chemical identifiers:
CID:21594206, ChEMBL:CHEMBL2235397, ZINC:ZINC000103209651, SureChEMBL:SCHEMBL2974825

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O)[C@]2(CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@]12C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C)C(=O)O

InChI:
InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1

InChIKey:
BUOLSBLQAQNNJC-ROVCOPEHSA-N

DeepSMILES:
O[C@H][C@@H]O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@]%146C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C))))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=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: 3.233

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Chemical structure download