Summary

IMPPAT Phytochemical identifier: IMPHY006799

Phytochemical name: Meldenin

Synonymous chemical names:
meldenin

External chemical identifiers:
CID:101289833

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Chemical structure information

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

InChI:
InChI=1S/C28H38O5/c1-16(29)33-22-23-25(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(20,6)24(22)31/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:
KKBYMJHRFVZUIQ-XMLHTYRRSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]O)[C@]C)[C@@H][C@@][C@@H]6CC)C)C=O)CC6)))))C))CC[C@@]C6=CC[C@H]5cccoc5)))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CC=C(C)C, CO, 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: 3.49

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Chemical structure download