[(E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
| Internal ID | cd185d2b-28d8-4d73-bb13-822e3a3cccd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate |
| SMILES (Canonical) | CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C |
| SMILES (Isomeric) | C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCCC2(C)C)C |
| InChI | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20+/m0/s1 |
| InChI Key | JCAIWDXKLCEQEO-KSAZJLBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O7P2 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.19362748 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/887caf50-85c7-11ee-a570-3f6d4c46f036.jpg "2D Structure of [(E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.08% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.26% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.46% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.18% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.72% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.00% | 83.82% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.34% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.33% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.21% | 91.07% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.67% | 94.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.53% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.12% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.09% | 98.95% |
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.
| Arabidopsis thaliana |
| Marah macrocarpa |
| Nicotiana tabacum |
| PubChem | 162883301 |
| LOTUS | LTS0162063 |
| wikiData | Q105124681 |