Summary

IMPPAT Phytochemical identifier: IMPHY001297

Phytochemical name: methyl 2-[(1R,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate

Synonymous chemical names:
17-epi-methyl-6-hydroxyangolensate

External chemical identifiers:
CID:44577475, ChEMBL:CHEMBL513679

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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)O

InChI:
InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20?,21-,22+,25-,26-,27+/m0/s1

InChIKey:
GOYZKWCPWBKPIG-OSEAVKMZSA-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))))))))))))))))O

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=O, CO, 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: 2.893

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Chemical structure download