17-[1-(3,4-dimethyloxolan-2-yl)-1,2-dihydroxypropan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | d4f2c1e8-bead-4b62-86d6-f5b841d39671 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-[1-(3,4-dimethyloxolan-2-yl)-1,2-dihydroxypropan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1COC(C1C)C(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O |
| SMILES (Isomeric) | CC1COC(C1C)C(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O |
| InChI | InChI=1S/C28H44O7/c1-14-13-35-23(15(14)2)24(32)27(5,33)22-7-9-28(34)17-10-19(29)18-11-20(30)21(31)12-25(18,3)16(17)6-8-26(22,28)4/h10,14-16,18,20-24,30-34H,6-9,11-13H2,1-5H3 |
| InChI Key | HHPPCGSBRMCORM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O7 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 17-[1-(3,4-dimethyloxolan-2-yl)-1,2-dihydroxypropan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/03feefa0-8559-11ee-8ec9-d1203d535289.jpg "2D Structure of 17-[1-(3,4-dimethyloxolan-2-yl)-1,2-dihydroxypropan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 | 99.60% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.55% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.58% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.11% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.78% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.53% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.52% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.03% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.88% | 91.07% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 85.97% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.60% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.39% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.15% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.39% | 95.71% |
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.
| There are no matching plants. |
| PubChem | 75028481 |
| LOTUS | LTS0152315 |
| wikiData | Q104167871 |