(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
| Internal ID | d304e856-fd1a-415d-b784-969c31fc7bd3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol |
| SMILES (Canonical) | CC(CCC(C)C(C)(C)O)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)O)C |
| InChI | InChI=1S/C28H50O5/c1-16(7-8-17(2)25(3,4)32)20-9-10-21-19-14-24(31)28(33)15-18(29)13-23(30)27(28,6)22(19)11-12-26(20,21)5/h16-24,29-33H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,24-,26-,27+,28+/m1/s1 |
| InChI Key | CMNYHNHBILDVER-BCQDXHHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O5 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/047142e0-85bc-11ee-b3a7-79ad66c75a3e.jpg "2D Structure of (1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.63% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.94% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.55% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.16% | 97.64% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.07% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.72% | 89.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.03% | 98.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.94% | 95.88% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.87% | 98.35% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.12% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.06% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.82% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.71% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.07% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.95% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.75% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.44% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.32% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.04% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.56% | 93.04% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.35% | 92.98% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.09% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.57% | 89.05% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.03% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.61% | 91.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.39% | 97.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.30% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.17% | 98.03% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.98% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.84% | 99.35% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
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 | 14632861 |
| LOTUS | LTS0137072 |
| wikiData | Q104964946 |