3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
| Internal ID | dbb3f2d5-0172-4ea6-9490-5fb9df50144e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H60O10/c1-18(2)20(11-14-36)8-7-19(3)26-28(40)29(41)31-34(26,5)13-10-25-33(4)12-9-21(15-22(33)23(37)16-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h15,18-21,23-32,36-42H,7-14,16-17H2,1-6H3 |
| InChI Key | QOKBAJALVODYQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/7afc7a80-853f-11ee-b4ac-5d6fbe478c65.jpg "2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.07% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.68% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.21% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.06% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.01% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.04% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.58% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.48% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.15% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.86% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.16% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.54% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052528 |
| LOTUS | LTS0223292 |
| wikiData | Q105224932 |