Summary

IMPPAT Phytochemical identifier: IMPHY004124

Phytochemical name: Cleomiscosin C

Synonymous chemical names:
cleomiscosin c

External chemical identifiers:
CID:11464176, ChEMBL:CHEMBL465491, ZINC:ZINC000013400299, SureChEMBL:SCHEMBL4545353, MolPort-035-706-073

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Chemical structure information

SMILES:
OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1

InChI:
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1

InChIKey:
GZXPCBAETDEQAX-CRAIPNDOSA-N

DeepSMILES:
OC[C@H]OccO[C@@H]6cccOC))ccc6)OC)))O)))))))cOC))ccc6oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)OCC(c1ccccc1)O3

Scaffold Graph/Node level:
OC1CCC2CCC3OC(C4CCCCC4)COC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CC(C4CCCCC4)CCC3C2C1

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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