Summary

IMPPAT Phytochemical identifier: IMPHY008985

Phytochemical name: 3-O-caffeoyl-4-o-sinapoylquinic acid

Synonymous chemical names:
3-o-caffeoyl-4-o-sinapoylquinic acid

Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OC2C(O)C[C@@](C[C@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)(O)C(=O)O)cc(c1O)OC

InChI:
InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18?,21-,25?,27+/m1/s1

InChIKey:
BEDSGEULUAVXQH-QLTBITECSA-N

DeepSMILES:
COccc/C=C/C=O)OCCO)C[C@@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O))))))))))ccc6O))OC

Functional groups:
CC(=O)O, CO, c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.661

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Chemical structure download