(1R,3aS,4S,5R,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
| Internal ID | 7618230a-d43c-41b7-a5fa-202a5466cca4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3aS,4S,5R,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-ol |
| SMILES (Canonical) | CC1=C(C=C(C=C1)O)CCC2C3CCC(C3(CCC2O)C)C(C)C=CC(C)C(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@H]2O)C)[C@@H](C)/C=C/[C@H](C)C(C)C |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-27,29-30H,10,12-16H2,1-6H3/b8-7+/t19-,21-,24-,25+,26-,27+,28+/m0/s1 |
| InChI Key | WPPVLVJCHIZUQE-WFNKTABJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,4S,5R,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6b32d770-85cb-11ee-bd9e-c50ccc49d8ab.jpg "2D Structure of (1R,3aS,4S,5R,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 94.68% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.40% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.29% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.52% | 99.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.26% | 94.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.19% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.11% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.83% | 93.18% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.26% | 85.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.59% | 99.35% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.58% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.43% | 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.
| There are no matching plants. |
| PubChem | 162853022 |
| LOTUS | LTS0011249 |
| wikiData | Q105310117 |