Summary

IMPPAT Phytochemical identifier: IMPHY001798

Phytochemical name: Glabrocoumarin

Synonymous chemical names:
glabrocoumarin

External chemical identifiers:
CID:11427657, ZINC:ZINC000015257358, FDASRS:L6LXX42W4C

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(c2c1OC(C)(C)C=C2)O

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

InChIKey:
QOWFWSZIEKUOSQ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6)cccccc6OCC)C)C=C6))))))O

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1-c1cccc2c1OCC=C2

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1C1CCCC2CCCOC21

Scaffold Graph level:
CC1CC2CCCCC2CC1C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.905

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Chemical structure download