Summary

IMPPAT Phytochemical identifier: IMPHY006017

Phytochemical name: Isomeldenin

Synonymous chemical names:
isomeldenin

External chemical identifiers:
CID:76316558, ChEMBL:CHEMBL2288863

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Chemical structure information

SMILES:
CC(=O)OC1[C@H](O)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)CCC(=O)C2(C)C

InChI:
InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,11,14-15,18,20,22-24,31H,7,9-10,12-13H2,1-6H3/t18-,20+,22+,23-,24?,26-,27+,28-/m0/s1

InChIKey:
KRGKDQUGJXDINQ-GOSWNXTOSA-N

DeepSMILES:
CC=O)OC[C@H]O)[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)CCC=O)C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1

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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: 3.553

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Chemical structure download