Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004676

Phytochemical name: Daphnoretin

Synonymous chemical names:
Daphnoretin, daphnoretin, c19h12o7

External chemical identifiers:
CID:CID_5281406, ChEMBL:CHEMBL508494, ChEBI:CHEBI:4324, ZINC:ZINC000000689683, FDASRS:1A7Q3KY3LH, SureChEMBL:SCHEMBL13784417, MolPort-002-532-429

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Chemical structure information

SMILES:
COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O

InChI:
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

InChIKey:
JRHMMVBOTXEHGJ-UHFFFAOYSA-N

DeepSMILES:
COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML81043, MSBNK-Washington_State_Univ-BML81042, MSBNK-Washington_State_Univ-BML81041, MSBNK-Washington_State_Univ-BML81040, MSBNK-Washington_State_Univ-BML00174, MSBNK-Washington_State_Univ-BML00214, MSBNK-Washington_State_Univ-BML00201, MSBNK-Washington_State_Univ-BML00160, MSBNK-Washington_State_Univ-BML00227

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.723

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Chemical structure download