Summary

IMPPAT Phytochemical identifier: IMPHY014428

Phytochemical name: Spicatanoic acid

Synonymous chemical names:
spicatanoic acid

External chemical identifiers:
CID:45482811, ChEMBL:CHEMBL573722, ZINC:ZINC000045287931

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Chemical structure information

SMILES:
OC(=O)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI:
InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1

InChIKey:
VJFQWFRGXBGQMI-ZPOPHIPLSA-N

DeepSMILES:
OC=O)/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CCCCC12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.759

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Chemical structure download