[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 79669a2b-2d6f-49fa-8e7e-218bc59e46e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H](C=CCC(C)C)[C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C29H48O2/c1-19(2)8-7-9-20(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/h7,9,19-20,22-27H,8,10-18H2,1-6H3/t20-,22-,23-,24-,25+,26-,27-,28-,29-/m0/s1 |
| InChI Key | MKXSKHIWDVLLCX-XKYVINHESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8fdd5e0-837d-11ee-9092-452ddd7470e6.jpg "2D Structure of [(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 | 98.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.10% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.10% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.26% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.09% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.69% | 95.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.65% | 99.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.23% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.46% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.09% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.08% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.50% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.28% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.73% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.68% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.48% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.04% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.46% | 96.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.95% | 89.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.92% | 97.79% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.82% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.67% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.63% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.11% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.72% | 95.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.44% | 97.50% |
| CHEMBL204 | P00734 | Thrombin | 81.13% | 96.01% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.73% | 89.50% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.42% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.31% | 95.36% |
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.
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| There are no matching plants. |
| PubChem | 162961014 |
| LOTUS | LTS0218679 |
| wikiData | Q105166312 |