acetic acid [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] ester
| Internal ID | a3081304-e1ce-4b33-b310-300a36cbb731 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)OC(=O)C |
| InChI | InChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19?,22-/m1/s1 |
| InChI Key | ORVBSFQTFRBNRP-AVKWCDSFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O2 |
| Molecular Weight | 328.50 g/mol |
| Exact Mass | 328.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.80 |
| acetic acid [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] ester |
| KBio3_000995 |
| Spectrum_000728 |
| SpecPlus_000810 |
| Spectrum2_000267 |
| Spectrum3_000058 |
| Spectrum4_001340 |
| Spectrum5_000219 |
| BSPBio_001815 |
| KBioGR_001839 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of acetic acid [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] ester](https://plantaedb.com/storage/docs/compounds/2023/11/acetic-acid-4bs-4b88-trimethyl-1-propan-2-yl-5678a910-hexahydrophenanthren-2-yl-ester.jpg "2D Structure of acetic acid [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] ester")
| 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 | 96.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.79% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.18% | 92.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.81% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
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.
| Nageia wallichiana |
| PubChem | 6708782 |
| LOTUS | LTS0219229 |
| wikiData | Q27189583 |