2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | 8abe6549-a0de-4ec8-b1d0-6b04b0f15015 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6,8,15-trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H62O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h12,17-20,22-34,38-46H,6-11,13-16H2,1-5H3 |
| InChI Key | NGSKQBVBACTKDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62O13 |
| Molecular Weight | 714.90 g/mol |
| Exact Mass | 714.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5ef7bf80-8767-11ee-874f-432ff6d8556d.jpg "2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.33% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.96% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.49% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.99% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.94% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.99% | 92.98% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.33% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.01% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 162927821 |
| LOTUS | LTS0137921 |
| wikiData | Q105179137 |