Summary

IMPPAT Phytochemical identifier: IMPHY004731

Phytochemical name: Phaseol

Synonymous chemical names:
phaseol

External chemical identifiers:
CID:44257530, ChEMBL:CHEMBL2437362, ChEBI:175277, ZINC:ZINC000014650485, SureChEMBL:SCHEMBL15383650

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1oc(=O)c1c2oc2c1ccc(c2)O)C

InChI:
InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3

InChIKey:
FRXPSBUCIWPZMH-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6oc=O)cc6occ5cccc6)O)))))))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.771

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Chemical structure download