3-[(3S,3aS,5aR,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
| Internal ID | 418df432-830f-4c6b-b29d-41910b5f2c16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(3S,3aS,5aR,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3/t23-,25+,26-,27+,28-,29+,30-/m1/s1 |
| InChI Key | PDGUDHUKTNJAMM-SBNDXEGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aS,5aR,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4c9a7d10-870f-11ee-911d-3fd599e0217f.jpg "2D Structure of 3-[(3S,3aS,5aR,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol")
| 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 | 97.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.89% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.89% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.86% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.49% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.19% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.86% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.92% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.57% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.50% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.59% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.94% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.93% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.65% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.42% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.22% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.09% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.90% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.53% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.31% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.27% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.01% | 98.75% |
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.
| Euphorbia antiquorum |
| PubChem | 15541532 |
| LOTUS | LTS0212844 |
| wikiData | Q105206481 |