Summary

IMPPAT Phytochemical identifier: IMPHY010454

Phytochemical name: Vilasinin

Synonymous chemical names:
vilasinin

External chemical identifiers:
CID:102090424

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](O)[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/C26H36O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,8,10,12,15,17-22,27-29H,5,7,9,11,13H2,1-4H3/t15-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m0/s1

InChIKey:
ISOLELCWKGNNOX-BMRYGCEKSA-N

DeepSMILES:
O[C@H]C[C@@H]O)[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=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: 3.665

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Chemical structure download