Summary

IMPPAT Phytochemical identifier: IMPHY005234

Phytochemical name: Mexicanolide

Synonymous chemical names:
mexicanolide

External chemical identifiers:
CID:21596309, ChEMBL:CHEMBL1080142

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Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C

InChI:
InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1

InChIKey:
DNFJSIPZGYBGON-JCLAUGGVSA-N

DeepSMILES:
COC=O)C[C@H]CC)C)C=O)[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CC(C)=O, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C3CC4C(=O)CCC(C4=O)C3CCC2C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C3CC4C(O)CCC(C4O)C3CCC2C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCC(C)C(CC3C2C1)C4C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.731

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Chemical structure download