Summary

IMPPAT Phytochemical identifier: IMPHY005037

Phytochemical name: 1,3-Diacetylvilasinin

Synonymous chemical names:
1,3-di-ac-vilasinin, 1,3-diacetylvilasinin

External chemical identifiers:
CID:52952013, ChEMBL:CHEMBL2229171, ChEBI:67293, ZINC:ZINC000096085750, MolPort-039-141-878

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C

InChI:
InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1

InChIKey:
WGBLBVXSYGYVPN-VQDQNZKNSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1

Scaffold Graph/Node level:
C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23

Scaffold Graph level:
C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)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: 3.385

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Chemical structure download