17-[2,4-dimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 98026150-0782-4208-97c0-123fe5f582a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-[2,4-dimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1OC(C(O1)(C)C2CCC3(C2(CC(C4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O)CCC(C)C |
| SMILES (Isomeric) | CC1OC(C(O1)(C)C2CCC3(C2(CC(C4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O)CCC(C)C |
| InChI | InChI=1S/C29H46O7/c1-15(2)7-8-24-28(6,36-16(3)35-24)23-9-10-29(34)18-12-19(30)17-11-20(31)21(32)13-26(17,4)25(18)22(33)14-27(23,29)5/h12,15-17,20-25,31-34H,7-11,13-14H2,1-6H3 |
| InChI Key | IWVNERQHWRVWRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O7 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 17-[2,4-dimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,11,14-tetrahydroxy-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/2023/11/322db230-862a-11ee-a108-3df5c2f697ed.jpg "2D Structure of 17-[2,4-dimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,11,14-tetrahydroxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.29% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.20% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.77% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.35% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.40% | 95.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.22% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.86% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.65% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.24% | 93.00% |
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.
| Serratula coronata |
| PubChem | 73061217 |
| LOTUS | LTS0065201 |
| wikiData | Q105121905 |