Summary

IMPPAT Phytochemical identifier: IMPHY005790

Phytochemical name: Javanicin C

Synonymous chemical names:
javanicin c

External chemical identifiers:
CID:196796, ZINC:ZINC000031544228

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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)OC)C)C)OC

InChI:
InChI=1S/C22H34O7/c1-20-11(7-8-12(26-4)18(20)24)9-14-21(2)13(10-15(27-5)29-14)22(3,25)19(28-6)16(23)17(20)21/h8,11,13-17,19,23,25H,7,9-10H2,1-6H3/t11-,13-,14-,15+,16+,17-,19-,20+,21-,22+/m1/s1

InChIKey:
CMAMLOVJSUVTPI-FGDGJSBZSA-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))OC)))))C)))C)))OC

Functional groups:
CC=C(OC)C(C)=O, CO, COC, 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: 3.047

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Chemical structure download