9-Oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol
| Internal ID | 43af99b1-2404-4538-8805-affbcd9d6334 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CC=C3CC(CCC3(C2=O)C)O |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O |
| InChI | InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1 |
| InChI Key | KYURAZBDCWKPSB-CIPFQRFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.40 |
| CHEMBL497527 |
| CHEBI:186966 |
| LMST01031070 |
| (2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one |
| 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 | 98.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.39% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.39% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.87% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.86% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.70% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.11% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.78% | 92.62% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.36% | 96.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.04% | 89.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.63% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23255012 |
| LOTUS | LTS0205190 |
| wikiData | Q76512315 |