Summary

IMPPAT Phytochemical identifier: IMPHY010835

Phytochemical name: Clemiscosin D

Synonymous chemical names:
aquillochin, cleomiscosin d

External chemical identifiers:
CID:13965876, ChEMBL:CHEMBL256915, ZINC:ZINC000013400465, SureChEMBL:SCHEMBL10098437

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Chemical structure information

SMILES:
OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3

InChI:
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1

InChIKey:
IXSZNNRKGDOXQI-YJBOKZPZSA-N

DeepSMILES:
OC[C@@H]OccOC))cccc6O[C@H]%10cccOC))ccc6)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: 1.762

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Chemical structure download