Summary

IMPPAT Phytochemical identifier: IMPHY012729

Phytochemical name: Capillarisin

Synonymous chemical names:
capillarisin

External chemical identifiers:
CID:5281342, ChEMBL:CHEMBL4475774, ChEBI:3368, ZINC:ZINC000005998556, SureChEMBL:SCHEMBL13906076, MolPort-019-998-741

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O

InChI:
InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3

InChIKey:
NTKNGUAZSFAKEE-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)Occcccc6))O

Functional groups:
c=O, cO, cOC, cOc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(Oc2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(OC2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.608

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Chemical structure download