Summary

IMPPAT Phytochemical identifier: IMPHY014783

Phytochemical name: 8-Epikingiside

Synonymous chemical names:
8-epikingiside

External chemical identifiers:
CID:12304886, ZINC:ZINC000238730659

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Chemical structure information

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

InChI:
InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7-,9-,11-,12-,13+,14-,16+,17+/m1/s1

InChIKey:
QZCJFXSHMSZCLH-XICRDADBSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)OC=O)C6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=COC(OC3CCCCO3)C2CO1

Scaffold Graph/Node level:
OC1CC2CCOC(OC3CCCCO3)C2CO1

Scaffold Graph level:
CC1CCC2C(CCCC2CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids, Secoiridoid monoterpenoids

NP-Likeness score: 2.581

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Chemical structure download