Summary

IMPPAT Phytochemical identifier: IMPHY007510

Phytochemical name: 5-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

Synonymous chemical names:
epiaschantin

External chemical identifiers:
CID:10408679, ChEMBL:CHEMBL480876, ZINC:ZINC000014856801, MolPort-046-158-471

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21-/m0/s1

InChIKey:
ONDWGDNAFRAXCN-YJPXFSGGSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1

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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: 0.893

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Chemical structure download