Summary

IMPPAT Phytochemical identifier: IMPHY001237

Phytochemical name: (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
10beta1214-trihydroxyalloaromadendrane 14-o-beta-d-glucopyranoside

External chemical identifiers:
CID:10341857, ChEMBL:CHEMBL464632, ZINC:ZINC000044388420

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1

InChIKey:
MLLIKADUPHWUDA-ULCGBSGMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]O)CC[C@@H][C@H][C@H][C@@H]7CC[C@H]5C))))))[C@]3C)CO))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC3CC3C3CCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3CC3C3CCCC23)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3CC3C3CCCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cycloeudesmane sesquiterpenoids

NP-Likeness score: 2.905

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Chemical structure download