Summary

IMPPAT Phytochemical identifier: IMPHY008648

Phytochemical name: Machicendiol

Synonymous chemical names:
machicendiol

External chemical identifiers:
CID:11121421, ChEMBL:CHEMBL3634693

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Chemical structure information

SMILES:
OCCC(c1cc2cc(oc2c(c1)OC)c1ccc2c(c1)OCO2)O

InChI:
InChI=1S/C19H18O6/c1-22-18-8-12(14(21)4-5-20)6-13-9-16(25-19(13)18)11-2-3-15-17(7-11)24-10-23-15/h2-3,6-9,14,20-21H,4-5,10H2,1H3

InChIKey:
MINVCYFPVPBILB-UHFFFAOYSA-N

DeepSMILES:
OCCCcccccoc5cc9)OC)))))cccccc6)OCO5)))))))))))))O

Functional groups:
CO, c1cOCO1, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1

Scaffold Graph/Node level:
C1CCC2OC(C3CCC4OCOC4C3)CC2C1

Scaffold Graph level:
C1CC2CCC(C3CC4CCCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.732

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Chemical structure download