17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
| Internal ID | 9a429993-f72a-4e41-aaa0-0c6b453b1320 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)29(38)26(42-6)17-44-33)8-7-19(3)27-30(39)31(40)28-22-16-25(37)24-15-21(36)9-12-34(24,4)23(22)10-13-35(27,28)5/h18-33,36-41H,7-17H2,1-6H3 |
| InChI Key | RTMBOQDHPKLNKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O9 |
| Molecular Weight | 626.90 g/mol |
| Exact Mass | 626.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/5c3f8170-864d-11ee-b69d-45e3fc3ec853.jpg "2D Structure of 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 96.40% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.21% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.45% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.34% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.12% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.66% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.02% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.66% | 92.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.37% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.38% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.30% | 85.31% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.13% | 92.78% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 84.09% | 91.96% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.99% | 89.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.75% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.54% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.14% | 97.28% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.98% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.63% | 93.18% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.45% | 97.33% |
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 | 72973103 |
| LOTUS | LTS0093406 |
| wikiData | Q104958514 |