Summary

IMPPAT Phytochemical identifier: IMPHY008316

Phytochemical name: Javanicin K

Synonymous chemical names:
javanicin k

External chemical identifiers:
CID:101046541

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Chemical structure information

SMILES:
COC1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C35H38O10/c1-18-22-16-27(36)44-26-15-21-11-13-24(43-32(38)19-8-6-5-7-9-19)31(37)34(21,2)30(35(22,26)3)29(28(18)40-4)45-33(39)20-10-12-23-25(14-20)42-17-41-23/h5-10,12,14,18,21-22,24,26,28-30H,11,13,15-17H2,1-4H3/t18-,21-,22+,24+,26-,28?,29-,30-,34+,35-/m1/s1

InChIKey:
UHCBSYPZCNOULX-GBPNZQBXSA-N

DeepSMILES:
COC[C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)cccccc6))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)C(OC(=O)c5ccccc5)CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C2C(CC2CCC(OC(O)C4CCCCC4)C(O)C23)O1

Scaffold Graph level:
CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C2C(C1)CC1CCC(CC(C)C2CCCCC2)C(C)C13

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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: 1.755

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Chemical structure download