Summary

IMPPAT Phytochemical identifier: IMPHY008292

Phytochemical name: Javanicin J

Synonymous chemical names:
javanicin j

External chemical identifiers:
CID:101599481, ZINC:ZINC000238737034

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccc3c(c2)OCO3)[C@H]2[C@@]3([C@H]([C@]1(C)O)CC(=O)O[C@@H]3C[C@@H]1[C@]2(C)C(=O)[C@H](CC1)OC(=O)C)C

InChI:
InChI=1S/C31H36O12/c1-14(32)40-19-9-7-17-11-22-30(4)21(12-23(34)42-22)31(5,37)27(41-15(2)33)24(25(30)29(17,3)26(19)35)43-28(36)16-6-8-18-20(10-16)39-13-38-18/h6,8,10,17,19,21-22,24-25,27,37H,7,9,11-13H2,1-5H3/t17-,19+,21-,22-,24+,25-,27-,29+,30-,31+/m1/s1

InChIKey:
BMFYVFXYNUQBFW-XLQFKORTSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]OC=O)cccccc6)OCO5))))))))))[C@H][C@@][C@H][C@]6C)O))CC=O)O[C@@H]6C[C@@H][C@]%10C)C=O)[C@H]CC6))OC=O)C)))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CO, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C4C(C)CCCC4CC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.215

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Chemical structure download