Summary

IMPPAT Phytochemical identifier: IMPHY008337

Phytochemical name: Javanicinoside G

Synonymous chemical names:
javanicinoside g

External chemical identifiers:
CID:101618824, ZINC:ZINC000255201240

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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)C

InChI:
InChI=1S/C35H48O14/c1-15-18-12-24(48-33-27(39)26(38)25(37)22(13-36)46-33)47-23-11-17-7-9-20(42-4)31(40)34(17,2)30(35(18,23)3)29(28(15)43-5)49-32(41)16-6-8-19-21(10-16)45-14-44-19/h6,8,10,15,17-18,20,22-30,33,36-39H,7,9,11-14H2,1-5H3/t15-,17-,18+,20+,22-,23-,24+,25-,26+,27-,28+,29-,30-,33+,34+,35-/m1/s1

InChIKey:
BXZDDBWHOJGPNH-VTENNHFZSA-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))))))))C

Functional groups:
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: 2.18

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Chemical structure download