[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 4d7478ca-e633-44bb-9354-9b3c27d3a2a7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C29H46O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-20,23-27H,7,11-18H2,1-6H3/b9-8+/t19-,20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | WCDVLDYKHQSQHS-FQNKARTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c297cce0-859a-11ee-b2c0-23c1f7c0af9a.jpg "2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.89% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.53% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.06% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.04% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.02% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.76% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.92% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.66% | 89.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.64% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.63% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.26% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.17% | 95.71% |
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.
| There are no matching plants. |
| PubChem | 21771294 |
| LOTUS | LTS0236477 |
| wikiData | Q105301323 |