Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007055

Phytochemical name: Wodeshiol

Synonymous chemical names:
wodeshiol

External chemical identifiers:
CID:CID_10927155

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Chemical structure information

SMILES:
O[C@@]12CO[C@@H]([C@@]2(O)CO[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O8/c21-19-7-24-18(12-2-4-14-16(6-12)28-10-26-14)20(19,22)8-23-17(19)11-1-3-13-15(5-11)27-9-25-13/h1-6,17-18,21-22H,7-10H2/t17-,18-,19+,20+/m1/s1

InChIKey:
IPWXMGAKBVCNDA-ZRNYENFQSA-N

DeepSMILES:
O[C@]CO[C@@H][C@@]5O)CO[C@@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5

Functional groups:
CO, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.881

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Chemical structure download