Summary

IMPPAT Phytochemical identifier: IMPHY004987

Phytochemical name: Glycycoumarin

Synonymous chemical names:
glycycoumarin

External chemical identifiers:
CID:5317756, ChEMBL:CHEMBL1223642, ChEBI:69087, ZINC:ZINC000015262009, SureChEMBL:SCHEMBL759406, MolPort-039-101-203

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)cc2c1cc(c(=O)o2)c1ccc(cc1O)O

InChI:
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3

InChIKey:
NZYSZZDSYIBYLC-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6ccc=O)o6))cccccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1-c1ccccc1

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.629

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Chemical structure download