Summary

IMPPAT Phytochemical identifier: IMPHY011335

Phytochemical name: Cleomiscosin A

Synonymous chemical names:
cleomiscosin a

External chemical identifiers:
CID:442510, ChEMBL:CHEMBL510091, ChEBI:3740, ZINC:ZINC000001580260, SureChEMBL:SCHEMBL2727534, MolPort-028-599-889

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Chemical structure information

SMILES:
OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1

InChI:
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1

InChIKey:
OCBGWPJNUZMLCA-NVXWUHKLSA-N

DeepSMILES:
OC[C@H]OccO[C@@H]6cccccc6)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: 1.925

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Chemical structure download