Summary

IMPPAT Phytochemical identifier: IMPHY001160

Phytochemical name: Barringtonic acid

Synonymous chemical names:
barringtonic acid

External chemical identifiers:
CID:102067268

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Chemical structure information

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

InChI:
InChI=1S/C30H46O7/c1-25(2)9-11-30(24(36)37)12-10-27(4)16(17(30)13-25)7-8-20-26(3)14-19(32)22(33)29(6,23(34)35)21(26)18(31)15-28(20,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18+,19+,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

InChIKey:
ZWGDHMQHMLJPRC-KTIMPSPGSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))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: 3.128

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Chemical structure download