Summary

IMPPAT Phytochemical identifier: IMPHY010310

Phytochemical name: Aquilegiolide

Synonymous chemical names:
aquilegiolide

External chemical identifiers:
CID:185347, MolPort-047-483-856

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Chemical structure information

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

InChI:
InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7+/m1/s1

InChIKey:
RAXNUTINVDSFEU-RQJHMYQMSA-N

DeepSMILES:
O[C@@H]C=CC=CC=O)O[C@H]5C9

Functional groups:
CC=CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 3.545

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Chemical structure download