Summary

IMPPAT Phytochemical identifier: IMPHY006434

Phytochemical name: Mexolide

Synonymous chemical names:
mexolide

External chemical identifiers:
CID:54598332

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1/C=CC1(C)CCC(=CC1c1c(OC)cc(c3c1oc(=O)cc3)OC)C)oc(=O)cc2

InChI:
InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12-

InChIKey:
CAOMNZCNDRTZRQ-OWBHPGMISA-N

DeepSMILES:
COcccOC))ccc6/C=CCC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC))))))))C))))))))oc=O)cc6

Functional groups:
CC=C(C)C, c/C=CC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.557

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Chemical structure download