3,4,6,8-tetrahydroxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one
| Internal ID | a43a3f17-1b04-40bf-80c1-aea65fd3040e |
| 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 | 3,4,6,8-tetrahydroxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | CC(CCC(=C)C(C)CO)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C |
| SMILES (Isomeric) | CC(CCC(=C)C(C)CO)C1CC(=O)C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C |
| InChI | InChI=1S/C28H46O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-19,21-25,29-30,32-34H,1,6-14H2,2-5H3 |
| InChI Key | MOTJMTZWHGETHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O6 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 3,4,6,8-tetrahydroxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/70cfdc30-8584-11ee-8248-ebf69d9d1171.jpg "2D Structure of 3,4,6,8-tetrahydroxy-17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-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 | 98.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.57% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.26% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.61% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.28% | 91.24% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.73% | 87.16% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.79% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.08% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.93% | 83.82% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.81% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.55% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.00% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.28% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73085545 |
| LOTUS | LTS0133579 |
| wikiData | Q105169149 |