Summary

IMPPAT Phytochemical identifier: IMPHY012436

Phytochemical name: Vepinin

Synonymous chemical names:
vepinin

External chemical identifiers:
CID:185552

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H]2OC3C4C2(C)[C@@H]([C@@]2([C@@H]1C(C)(C)C(=O)C=C2)C)CC[C@]4([C@@H](C3)c1ccoc1)C

InChI:
InChI=1S/C28H36O5/c1-15(29)32-21-23-25(2,3)20(30)8-11-27(23,5)19-7-10-26(4)17(16-9-12-31-14-16)13-18-22(26)28(19,6)24(21)33-18/h8-9,11-12,14,17-19,21-24H,7,10,13H2,1-6H3/t17-,18?,19+,21+,22?,23-,24-,26-,27+,28?/m0/s1

InChIKey:
JHEAMHIBUPEMCC-GXJVPLPWSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OCCC5C)[C@@H][C@@][C@@H]9CC)C)C=O)C=C6)))))C))CC[C@]6[C@@H]C9)cccoc5))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(C1)CC1OC3CC(c4ccoc4)C4CCC2C1C34

Scaffold Graph/Node level:
OC1CCC2C(C1)CC1OC3CC(C4CCOC4)C4CCC2C1C34

Scaffold Graph level:
CC1CCC2C(C1)CC1CC3CC(C4CCCC4)C4CCC2C1C34

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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: 3.076

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Chemical structure download