(5R,10S,13S,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,17-pentamethyl-1,2,5,6,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 418898c7-62e3-4154-b8bb-22d20c127617 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (5R,10S,13S,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,17-pentamethyl-1,2,5,6,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC=C(CO)CO)C1(CCC2C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(CO)CO)[C@]1(CC[C@@H]2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)29(5)16-13-24-22-10-11-25-27(2,3)26(33)14-15-28(25,4)23(22)12-17-30(24,29)6/h9-10,12,20,24-25,31-32H,7-8,11,13-19H2,1-6H3/t20-,24+,25+,28-,29-,30+/m1/s1 |
| InChI Key | SBTXWGHNPNSSHO-NEGAIDJWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (5R,10S,13S,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,17-pentamethyl-1,2,5,6,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/26da4140-858b-11ee-aebc-a74aeca6a50b.jpg "2D Structure of (5R,10S,13S,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,17-pentamethyl-1,2,5,6,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.28% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.77% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.50% | 94.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.37% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.64% | 93.18% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.18% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.90% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
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 | 162869773 |
| LOTUS | LTS0070860 |
| wikiData | Q105249718 |