[15-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-10-yl] octadeca-9,12-dienoate
| Internal ID | 4deb38ed-475f-4d9f-b515-c17161d8446a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [15-(5,6-dimethylhept-3-en-2-yl)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-10-yl] octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1C2C3(O2)CC(CCC3(C4C1=C5CCC(C5(CC4)C)C(C)C=CC(C)C(C)C)C)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OC1C2C3(O2)CC(CCC3(C4C1=C5CCC(C5(CC4)C)C(C)C=CC(C)C(C)C)C)O |
| InChI | InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3 |
| InChI Key | MGFBXSWNQHWTJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H74O4 |
| Molecular Weight | 691.10 g/mol |
| Exact Mass | 690.55871084 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 12.50 |
| There are no found synonyms. |
![2D Structure of [15-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-10-yl] octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/60659750-85ab-11ee-b8a0-f1de3acd2cac.jpg "2D Structure of [15-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-10-yl] octadeca-9,12-dienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.44% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.41% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.19% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.93% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.65% | 94.45% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.51% | 87.16% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.31% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.37% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.50% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.38% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.77% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.94% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.27% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.05% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.39% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.41% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.09% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.96% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.33% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.03% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.83% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.41% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065577 |
| LOTUS | LTS0126765 |
| wikiData | Q105163276 |