4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9b73562e-98d9-4e3b-ac1e-bc25c67e57b7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)CCC(=C)C(C)C |
| SMILES (Isomeric) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)CCC(=C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-24,26-27,30H,3,8-17H2,1-2,4-7H3 |
| InChI Key | CFQLCJUNVVCTKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e086a7d0-8597-11ee-b53e-ed11cecf3e1b.jpg "2D Structure of 4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.45% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.08% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.70% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.35% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.48% | 95.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.72% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.87% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.08% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.62% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.00% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.86% | 93.04% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.85% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.03% | 96.61% |
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.
| Myriophyllum verticillatum |
| PubChem | 14259090 |
| LOTUS | LTS0261431 |
| wikiData | Q104956893 |