Summary

IMPPAT Phytochemical identifier: IMPHY004600

Phytochemical name: Orobol

Synonymous chemical names:
orobol

External chemical identifiers:
CID:5281801, ChEMBL:CHEMBL241609, ChEBI:69437, ZINC:ZINC000006092209, FDASRS:LU8UZM1T51, SureChEMBL:SCHEMBL662881, MolPort-006-069-435

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H

InChIKey:
IOYHCQBYQJQBSK-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccccc6)O))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.527

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Chemical structure download