Summary

IMPPAT Phytochemical identifier: IMPHY001236

Phytochemical name: Hydropiperoside

Synonymous chemical names:
hydropiperoside

External chemical identifiers:
CID:10350284, ChEMBL:CHEMBL448091, ZINC:ZINC000095540479

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34-,35+,36-,37+,38-,39+/m1/s1

InChIKey:
VJVCHSAJVKCENR-QDCYMVOUSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@]COC=O)/C=C/cccccc6))O))))))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)C(COC(=O)C=Cc2ccccc2)(OC2CCCCO2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)C(COC(O)CCC2CCCCC2)(OC2CCCCO2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)C(CCC(C)CCC2CCCCC2)(CC2CCCCC2)C1

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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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.199

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Chemical structure download