Summary

IMPPAT Phytochemical identifier: IMPHY001410

Phytochemical name: Ethoxyclusin

Synonymous chemical names:
ethoxyclusin

External chemical identifiers:
CID:44575400, ChEMBL:CHEMBL480295

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Chemical structure information

SMILES:
CCOc1cc(C[C@H]2COC([C@@H]2Cc2cc(OC)c(c(c2)OC)OC)O)cc2c1OCO2

InChI:
InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1

InChIKey:
PPKABVGOUVBEEX-HSQXHLSASA-N

DeepSMILES:
CCOcccC[C@H]COC[C@@H]5CcccOC))ccc6)OC)))OC))))))))O))))))ccc6OCO5

Functional groups:
COC(C)O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COCC2Cc2ccc3c(c2)OCO3)cc1

Scaffold Graph/Node level:
C1CCC(CC2COCC2CC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC2CC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.176

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Chemical structure download