Summary

IMPPAT Phytochemical identifier: IMPHY010489

Phytochemical name: 5-[(E)-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme

Synonymous chemical names:
tinctormine

External chemical identifiers:
CID:101638321

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Chemical structure information

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

InChI:
InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3+,17-14?,19-18+/t13-,16-,20-,21-,22-,23+,24-,26-,27?/m1/s1

InChIKey:
RFTUGGXQTAABKW-KKNWZMPVSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))CO)C=CC=O)C=C/C=C/cccccc6))O)))))))O))C6=O)))))/C=CN[C@@H][C@H][C@@H]5O))O))CO)))))/O

Functional groups:
CO, COC, c/C=C/C(O)=C1C(=O)C=C(/C(O)=C(/C)NC)CC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=C2CCCN2)C(C2CCCCO2)C(=O)C1=CC=Cc1ccccc1

Scaffold Graph/Node level:
OC1CC(CC2CCCN2)C(C2CCCCO2)C(O)C1CCCC1CCCCC1

Scaffold Graph level:
CC1CC(CC2CCCC2)C(C2CCCCC2)C(C)C1CCCC1CCCCC1

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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: 1.554

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Chemical structure download