Summary

IMPPAT Phytochemical identifier: IMPHY008354

Phytochemical name: Javanicinoside H

Synonymous chemical names:
javanicinoside h

External chemical identifiers:
CID:101618825, ZINC:ZINC000255256908

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC[C@@H](C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4OC(=O)c2ccc3c(c2)OCO3)OC(=O)C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3/t16-,17+,20-,21-,22-,23+,24-,25+,26-,27+,28-,30-,32+,33+,34-,35+/m1/s1

InChIKey:
OWMQOHYLQGALRH-NZFPOBKMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC(C)=O, CO, 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: 2.38

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Chemical structure download