Summary

IMPPAT Phytochemical identifier: IMPHY004628

Phytochemical name: Carthamone

Synonymous chemical names:
carthamone

External chemical identifiers:
CID:5281241

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=CC(=O)C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1

InChIKey:
YQNGUUQYDSHYMO-MVAXXSNXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=CC=O)/C=C/cccccc6))O))))))))C=CC=O)C6=O))))O)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(=O)C1=C(O[C@@H](C)OC)C(=O)C(=O)C=C1O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C(=O)C=Cc2ccccc2)=C(OC2CCCCO2)C1=O

Scaffold Graph/Node level:
OC1CCC(C(O)CCC2CCCCC2)C(OC2CCCCO2)C1O

Scaffold Graph level:
CC1CCC(C(C)CCC2CCCCC2)C(CC2CCCCC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.735

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Chemical structure download