(2alpha,3alpha,5alpha,22R,23R)-Ergost-24(28)-ene-2,3,22,23-tetrol
| Internal ID | 09461205-f5ef-4d7b-afaa-a59641bf51fa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol |
| SMILES (Canonical) | CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)C)O)O |
| InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3/t17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 |
| InChI Key | YCYJLHFHRKUCQX-QDWYQEIHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 6.20 |
| (2alpha,3alpha,5alpha,22R,23R)-Ergost-24(28)-ene-2,3,22,23-tetrol |
| 87833-55-4 |
| 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 | 97.92% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.77% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.81% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.27% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.84% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.20% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 86.84% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.35% | 96.43% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.39% | 99.00% |
| CHEMBL240 | Q12809 | HERG | 84.74% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.65% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.87% | 97.79% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.87% | 99.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.23% | 96.77% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.14% | 98.35% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.03% | 98.46% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.89% | 92.98% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.81% | 82.69% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.77% | 95.36% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.52% | 85.31% |
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.
| Lablab purpureus subsp. purpureus |
| Phaseolus vulgaris |
| PubChem | 13870428 |
| LOTUS | LTS0179688 |
| wikiData | Q104395621 |