Summary

IMPPAT Phytochemical identifier: IMPHY013590

Phytochemical name: (2S,3S)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one

Synonymous chemical names:
moluccanin

External chemical identifiers:
CID:91895364, ZINC:ZINC000014594698, MolPort-035-706-071

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Chemical structure information

SMILES:
OC[C@@H]1Oc2cc3ccc(=O)oc3cc2O[C@H]1c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3/t17-,20-/m0/s1

InChIKey:
GBLZBLJGCQTQMB-PXNSSMCTSA-N

DeepSMILES:
OC[C@@H]Occcccc=O)oc6cc%10O[C@H]%14cccOC))ccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1CCC2CC3OCC(C4CCCCC4)OC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCC(C4CCCCC4)CC3CC2C1

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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, Simple coumarins

NP-Likeness score: 1.585

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Chemical structure download