Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013942

Phytochemical name: Javanicinoside A

Synonymous chemical names:
javanicinoside a, Javanicinoside A

External chemical identifiers:
CID:CID_14356992, ZINC:ZINC000169669396

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Chemical structure information

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

InChI:
InChI=1S/C27H42O11/c1-11-13-9-17(38-25-20(31)19(30)18(29)15(10-28)36-25)37-16-8-12-6-7-14(34-4)24(33)26(12,2)23(27(13,16)3)21(32)22(11)35-5/h7,11-13,15-23,25,28-32H,6,8-10H2,1-5H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+,27-/m1/s1

InChIKey:
LVCXTXOWUAONSK-YLCZYMKISA-N

DeepSMILES:
CO[C@H][C@H]C)[C@@H]C[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)CC=CC6=O))OC))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(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: 2.76

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Chemical structure download