Summary

IMPPAT Phytochemical identifier: IMPHY010817

Phytochemical name: Thunbergioside

Synonymous chemical names:
thunbergioside

External chemical identifiers:
CID:101664500, ZINC:ZINC000255281465

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Chemical structure information

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

InChI:
InChI=1S/C14H21ClO10/c15-6-8(18)5-12(23-2-1-14(5,22)11(6)21)25-13-10(20)9(19)7(17)4(3-16)24-13/h1-2,4-13,16-22H,3H2/t4-,5+,6+,7-,8-,9+,10-,11-,12+,13+,14+/m1/s1

InChIKey:
XPQICTJAJUZIGE-LIHLBRGYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]O)[C@@H][C@H]5O))Cl))))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CCl, CO, CO[C@H](C)O[C@H]1CCC=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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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

NP-Likeness score: 2.62

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Chemical structure download