Summary

IMPPAT Phytochemical identifier: IMPHY013096

Phytochemical name: Isocladrastin

Synonymous chemical names:
isocladrastin

External chemical identifiers:
CID:12310843

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Chemical structure information

SMILES:
COc1ccc(cc1OC)c1coc2c(c1=O)cc(c(c2)OC)O

InChI:
InChI=1S/C18H16O6/c1-21-14-5-4-10(6-17(14)23-3)12-9-24-15-8-16(22-2)13(19)7-11(15)18(12)20/h4-9,19H,1-3H3

InChIKey:
AUOAXJYYZAEGKW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))ccoccc6=O))cccc6)OC)))O

Functional groups:
c=O, cO, cOC, 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: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.743

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Chemical structure download