Summary

IMPPAT Phytochemical identifier: IMPHY008340

Phytochemical name: Javanicin H

Synonymous chemical names:
javanicin h

External chemical identifiers:
CID:101599480, ZINC:ZINC000238731099

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Chemical structure information

SMILES:
COC1=CC[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O

InChI:
InChI=1S/C21H30O7/c1-19-10(6-7-11(26-4)17(19)24)8-13-20(2)12(9-14(22)28-13)21(3,25)18(27-5)15(23)16(19)20/h7,10,12-13,15-16,18,23,25H,6,8-9H2,1-5H3/t10-,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1

InChIKey:
YTNUXZDLYRIWMT-KPSNQCJISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(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: 3.188

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Chemical structure download