Summary

IMPPAT Phytochemical identifier: IMPHY003497

Phytochemical name: (-)-Dihydroclusin

Synonymous chemical names:
(-)-dihydro-clusin, (-)-dihydroclusin

External chemical identifiers:
CID:332806, ChEMBL:CHEMBL469916, ZINC:ZINC000001575137

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Chemical structure information

SMILES:
OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1

InChIKey:
FDHFWHRGVDRJIK-IRXDYDNUSA-N

DeepSMILES:
OC[C@@H][C@@H]Ccccccc6)OCO5)))))))))CO)))CcccOC))ccc6)OC)))OC

Functional groups:
CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccc3c(c2)OCO3)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

ClassyFire Subclass: Dibenzylbutanediol lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.688

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Chemical structure download