methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate
| Internal ID | 5b770be0-8926-4b39-97f4-c34a93aea210 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate |
| SMILES (Canonical) | CC(C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3=C4CC(CCC4(CCC32C)C)(C)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CCC3=C4CC(CC[C@@]4(CC[C@]32C)C)(C)C)C |
| InChI | InChI=1S/C31H52O2/c1-21(2)22-12-15-31(8)25(29(22,6)14-13-26(32)33-9)11-10-23-24-20-27(3,4)16-17-28(24,5)18-19-30(23,31)7/h21-22,25H,10-20H2,1-9H3/t22-,25+,28+,29-,30+,31+/m0/s1 |
| InChI Key | JHKOEUBVKUCXBO-OGTYKUDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/daaac850-8601-11ee-bf38-cde105a56086.jpg "2D Structure of methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.82% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.51% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.78% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.21% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.51% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.95% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.28% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.03% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.95% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.71% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.44% | 96.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.32% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.58% | 94.00% |
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.
| Hoya australis |
| PubChem | 162971073 |
| LOTUS | LTS0085010 |
| wikiData | Q105128031 |