Summary

IMPPAT Phytochemical identifier: IMPHY010597

Phytochemical name: Hydroxysafflor Yellow A

Synonymous chemical names:
hydroxysafflor yellow a, safflomin a

External chemical identifiers:
CID:6443665, SureChEMBL:SCHEMBL21315816, MolPort-039-052-304

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(O)/C(=C(/C=C/c2ccc(cc2)O)O)/C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1

InChIKey:
IAVUBSCVWHLRGE-UXEKTNMQSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))C=CO)/C=C/C=C/cccccc6))O)))))))O))/C=O)CC6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, COC, c/C=C/C(O)=C1C(=O)CC(=O)C(C)=C1O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=CC=Cc2ccccc2)C=C(C2CCCCO2)C(=O)C1C1CCCCO1

Scaffold Graph/Node level:
OC1C(CCCC2CCCCC2)CC(C2CCCCO2)C(O)C1C1CCCCO1

Scaffold Graph level:
CC1C(CCCC2CCCCC2)CC(C2CCCCC2)C(C)C1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.465

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Chemical structure download