Summary

IMPPAT Phytochemical identifier: IMPHY011405

Phytochemical name: (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

Synonymous chemical names:
cleomiscosin b

External chemical identifiers:
CID:156875

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Chemical structure information

SMILES:
OC[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1c1ccc(c(c1)OC)O)oc(=O)cc3

InChI:
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1

InChIKey:
XGADTAYOFHOFIW-NVXWUHKLSA-N

DeepSMILES:
OC[C@H]OccOC))cccc6O[C@@H]%10cccccc6)OC)))O))))))))oc=O)cc6

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Coumarinolignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins, Lignans

NP Classifier Class: Coumarinolignans

NP-Likeness score: 1.925

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Chemical structure download