Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013282

Phytochemical name: 1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-

Synonymous chemical names:
Onitinoside, onitinoside

External chemical identifiers:
CID:CID_124740, ZINC:ZINC000006068743

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Chemical structure information

SMILES:
OCCc1c(C)c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1C)C(=O)C(C2)(C)C

InChI:
InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1

InChIKey:
CLZGEWQFWIBQEP-RGCXKDKSSA-N

DeepSMILES:
OCCccC)cO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))ccc6C))C=O)CC5)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2c(OC3CCCCO3)cccc21

Scaffold Graph/Node level:
OC1CCC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CCC2C(CC3CCCCC3)CCCC12

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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: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 2.193

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Chemical structure download