Summary

IMPPAT Phytochemical identifier: IMPHY007755

Phytochemical name: Carthamidin

Synonymous chemical names:
carthamidin

External chemical identifiers:
CID:188308, ChEBI:80809, ZINC:ZINC000006093206, SureChEMBL:SCHEMBL476401

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)O

InChI:
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1

InChIKey:
NPLTVGMLNDMOQE-NSHDSACASA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cccc6O))O))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.851

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Chemical structure download