3-[(1R,3aR,4S)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1,3a-dimethyl-5-propan-2-ylidene-2,3,4,6,7,7a-hexahydroinden-4-yl]propan-1-ol
| Internal ID | 50effa1d-2141-4767-b8ed-cbbc5397a9f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(1R,3aR,4S)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1,3a-dimethyl-5-propan-2-ylidene-2,3,4,6,7,7a-hexahydroinden-4-yl]propan-1-ol |
| SMILES (Canonical) | CC(CCC=C(C)CCC=C(C)C)C1(CCC2(C1CCC(=C(C)C)C2CCCO)C)C |
| SMILES (Isomeric) | CC(CC/C=C(\C)/CCC=C(C)C)[C@]1(CC[C@@]2(C1CCC(=C(C)C)[C@H]2CCCO)C)C |
| InChI | InChI=1S/C30H52O/c1-22(2)12-9-13-24(5)14-10-15-25(6)29(7)19-20-30(8)27(16-11-21-31)26(23(3)4)17-18-28(29)30/h12,14,25,27-28,31H,9-11,13,15-21H2,1-8H3/b24-14+/t25?,27-,28?,29-,30+/m1/s1 |
| InChI Key | SWZSVBNXVVNBGZ-SIRSABJESA-N |
| Popularity | 0 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 | 9.80 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,3aR,4S)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1,3a-dimethyl-5-propan-2-ylidene-2,3,4,6,7,7a-hexahydroinden-4-yl]propan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9f7e3c30-833a-11ee-8bca-e7aed82c0b84.jpg "2D Structure of 3-[(1R,3aR,4S)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1,3a-dimethyl-5-propan-2-ylidene-2,3,4,6,7,7a-hexahydroinden-4-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.09% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.79% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.29% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.16% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.56% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.40% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.67% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.59% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.32% | 95.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.86% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.67% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.59% | 98.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.51% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.47% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.62% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.31% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.14% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.13% | 96.03% |
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.
| Triticum aestivum |
| PubChem | 101004108 |
| LOTUS | LTS0149129 |
| wikiData | Q105263003 |