methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate
| Internal ID | f2699d05-7bba-4f46-80ef-d73dafd9b145 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate |
| SMILES (Canonical) | CC(C)C1CCC2(C(C1(C)CCC(=O)OC)CC=C3C2(CCC4(C3CC(CC4)(C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC=C3[C@]2(CC[C@@]4([C@@H]3CC(CC4)(C)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/h10,21-22,24-25H,11-20H2,1-9H3/t22-,24+,25+,28+,29-,30+,31+/m0/s1 |
| InChI Key | IVFDDIVDEWRXDC-OUYBMOFHSA-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 | 9.60 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c1031c0-8626-11ee-8e7b-6f147595979a.jpg "2D Structure of methyl 3-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.12% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.43% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.30% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.39% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.60% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.58% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.15% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.64% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.92% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.27% | 96.90% |
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 | 162876859 |
| LOTUS | LTS0226777 |
| wikiData | Q105121006 |