Summary

IMPPAT Phytochemical identifier: IMPHY008319

Phytochemical name: Javanicin Q

Synonymous chemical names:
javanicin q

External chemical identifiers:
CID:101607122, ZINC:ZINC000238767849

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Chemical structure information

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

InChI:
InChI=1S/C21H32O7/c1-19-10(6-7-11(26-4)17(19)23)8-13-20(2)12(9-14(27-5)28-13)21(3,25)18(24)15(22)16(19)20/h7,10,12-16,18,22,24-25H,6,8-9H2,1-5H3/t10-,12-,13-,14-,15+,16-,18-,19+,20-,21+/m1/s1

InChIKey:
OAAVHAREKKHECQ-WRUSTOEESA-N

DeepSMILES:
CO[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))O))))C)))C)))OC

Functional groups:
CC=C(OC)C(C)=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CCCC4CCCC(C12)C43

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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: 3.127

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Chemical structure download