Summary

IMPPAT Phytochemical identifier: IMPHY011529

Phytochemical name: (2R,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihyd

Synonymous chemical names:
carthamin, safflower yellow

External chemical identifiers:
CID:11968069

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@]1(O)C(=O)C(=C(/C(=C(C=Cc2ccc(cc2)O)/O)/C1=O)O)/C=C1/C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)[C@@](C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1

InChIKey:
UZPQVEVQJJKELH-HDOBETQRSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@]O)C=O)C=C/C=CC=Ccccccc6))O)))))))/O))/C6=O)))O))/C=C/C=CC=O)/C=C/cccccc6))O))))))))C=O)[C@@]C/6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O

Functional groups:
CO, COC, c/C=C/C(=O)C1=C(O)/C(=C/C2=C(O)/C(=C(O)C=Cc)C(=O)CC2=O)C(=O)CC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)C1=CC(=CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C(C2CCCCO2)C1=O

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C(C2CCCCO2)C1O

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C(C2CCCCC2)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: 0.923

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Chemical structure download