[8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Details

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Internal ID ecf2d5e6-6a31-409f-917b-8a165fc6d5c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name [8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES (Canonical) CC(CCCC(C)COC(=O)C1=COC(C2C1CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)CCOC(=O)C4=COC(C5C4CCC5(C)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC(CCCC(C)COC(=O)C1=COC(C2C1CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)CCOC(=O)C4=COC(C5C4CCC5(C)O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3
InChI Key DDZSTZLOUPLIAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O20
Molecular Weight 891.00 g/mol
Exact Mass 890.41474449 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.12% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 93.85% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.08% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.05% 96.21%
CHEMBL2581 P07339 Cathepsin D 90.74% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 88.23% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.60% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.48% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.42% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.64% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 82.55% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.20% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.09% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.98% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.84% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.74% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 80.05% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Humulus lupulus
Premna odorata

Cross-Links

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PubChem 163033704
LOTUS LTS0015651
wikiData Q105034876