Summary

IMPPAT Phytochemical identifier: IMPHY004122

Phytochemical name: Methyl angolensate

Synonymous chemical names:
methyl angolensate, methylangolensate

External chemical identifiers:
CID:21596327, ChEMBL:CHEMBL483006, ZINC:ZINC000003978132

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1

InChI:
InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1

InChIKey:
YNMYHRYTRCKSMI-SQHTYAHXSA-N

DeepSMILES:
COC=O)C[C@@H][C@]C)[C@H]CC=O)C6C)C))))O[C@@]C=C)[C@@H]6CC[C@@]6C)[C@@H]OC=O)C%10)))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CC(=O)CCC12

Scaffold Graph/Node level:
CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CC(O)CCC12

Scaffold Graph level:
CC1CCC2C(C1)CC13CC(C)CC(C4CCCC4)C1CCC2C3C

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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: 2.95

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Chemical structure download