Summary

IMPPAT Phytochemical identifier: IMPHY010657

Phytochemical name: Cynarin

Synonymous chemical names:
cynarin

External chemical identifiers:
CID:24720973, ZINC:ZINC000015657687

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Chemical structure information

SMILES:
O=C(O[C@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4+/t19-,20-,23+,25-/m0/s1

InChIKey:
YDDUMTOHNYZQPO-CZWHYVATSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCC(OC(O)CCC2CCCCC2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCC(CC(C)CCC2CCCCC2)C1

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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: 1.67

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Chemical structure download