Summary

IMPPAT Phytochemical identifier: IMPHY008327

Phytochemical name: Javanicinoside F

Synonymous chemical names:
javanicinoside f

External chemical identifiers:
CID:101618823, ZINC:ZINC000255256583

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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]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)C)C

InChI:
InChI=1S/C36H48O15/c1-15-19-12-25(50-34-28(41)27(40)26(39)23(13-37)48-34)49-24-11-18-7-9-21(47-16(2)38)32(42)35(18,3)31(36(19,24)4)30(29(15)44-5)51-33(43)17-6-8-20-22(10-17)46-14-45-20/h6,8,10,15,18-19,21,23-31,34,37,39-41H,7,9,11-14H2,1-5H3/t15-,18-,19+,21+,23-,24-,25+,26-,27+,28-,29+,30-,31-,34+,35+,36-/m1/s1

InChIKey:
OUXJWBCPXFZMEC-WDPRGFJTSA-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]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)C)))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC, C[C@@H](OC)O[C@@H](C)OC, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43

Scaffold Graph level:
CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.201

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Chemical structure download