[17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadeca-9,12,15-trienoate
| Internal ID | 6717b673-c746-4790-8dbc-da11649b2bed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [17-(5,6-dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadeca-9,12,15-trienoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCCCC(=O)OC1C=C2C3CCC(C3(CCC2C4(C1(CC(CC4)O)O)C)C)C(C)C=CC(C)C(C)C |
| SMILES (Isomeric) | CCC=CCC=CCC=CCCCCCCCC(=O)OC1C=C2C3CCC(C3(CCC2C4(C1(CC(CC4)O)O)C)C)C(C)C=CC(C)C(C)C |
| InChI | InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h9-10,12-13,15-16,24-25,32,34-37,39-42,47,49H,8,11,14,17-23,26-31,33H2,1-7H3 |
| InChI Key | XZUZJKFYUFSQNX-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) | 66.80 Ų |
| XlogP | 12.30 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadeca-9,12,15-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/7f08e0a0-8663-11ee-929b-9d34a6a59547.jpg "2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadeca-9,12,15-trienoate")
| 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 | 99.21% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.22% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.90% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.32% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.01% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.44% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.90% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.60% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.77% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.57% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.67% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.16% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.52% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.24% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.75% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.25% | 95.89% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 83.56% | 90.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.20% | 85.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.36% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.96% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.41% | 94.66% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.40% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
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.
| Datura stramonium |
| PubChem | 162960002 |
| LOTUS | LTS0173865 |
| wikiData | Q105241456 |