Summary

IMPPAT Phytochemical identifier: IMPHY012491

Phytochemical name: Isoapetalic acid

Synonymous chemical names:
apetalic acid

External chemical identifiers:
CID:341189, MolPort-005-944-851

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Chemical structure information

SMILES:
CCCC(c1c2OC(C)C(C(=O)c2c(c2c1OC(C)(C)C=C2)O)C)CC(=O)O

InChI:
InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)

InChIKey:
JZWLSXINEVHWEP-UHFFFAOYSA-N

DeepSMILES:
CCCCccOCC)CC=O)c6ccc%10OCC)C)C=C6))))))O))))C))))))CC=O)O

Functional groups:
CC(=O)O, cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2cc3c(cc21)C=CCO3

Scaffold Graph/Node level:
OC1CCOC2CC3OCCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 2.689

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Chemical structure download