Summary

IMPPAT Phytochemical identifier: IMPHY002811

Phytochemical name: Tephrosol

Synonymous chemical names:
tephrosol

External chemical identifiers:
CID:14704585, ZINC:ZINC000014726548

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Chemical structure information

SMILES:
COc1cc2c(cc1O)oc(=O)c1c2oc2c1cc1c(c2)OCO1

InChI:
InChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-11(7)23-16(8)15/h2-5,18H,6H2,1H3

InChIKey:
BNMBLJAZXHNNMI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))oc=O)cc6occ5cccc6)OCO5

Functional groups:
c1cOCO1, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12

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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: 1.196

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Chemical structure download