Summary

IMPPAT Phytochemical identifier: IMPHY008358

Phytochemical name: Javanicin G

Synonymous chemical names:
javanicin g

External chemical identifiers:
CID:14887773, ZINC:ZINC000138002793

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Chemical structure information

SMILES:
CO[C@H]1[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)C

InChI:
InChI=1S/C29H36O9/c1-14-17-12-22(30)37-21-11-16-7-9-19(33-4)26(31)28(16,2)25(29(17,21)3)24(23(14)34-5)38-27(32)15-6-8-18-20(10-15)36-13-35-18/h6,8,10,14,16-17,19,21,23-25H,7,9,11-13H2,1-5H3/t14-,16-,17+,19+,21-,23+,24-,25-,28+,29-/m1/s1

InChIKey:
DLOHZWDVHHKMDH-QYLHCZBKSA-N

DeepSMILES:
CO[C@H][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))))))))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)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: 2.167

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Chemical structure download