[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
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 |
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 |
There are no found synonyms. |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/3547d790-8324-11ee-9744-2baaac67edff.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Humulus lupulus |
Premna odorata |
PubChem | 163033704 |
LOTUS | LTS0015651 |
wikiData | Q105034876 |