CID 22216162
| Internal ID | 7af12b19-ec3f-4672-a609-8196653a2c7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,4aR,5S,8aR)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)OC)C)CC(=O)OC |
| InChI | InChI=1S/C22H36O4/c1-15(14-19(23)25-5)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(24)26-6/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17+,18-,21-,22-/m1/s1 |
| InChI Key | MMEXTNDBWOEMTB-YPMMDKOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.40 |
| methyl (1R,4aR,5S,8aR)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.02% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.09% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.58% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.63% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.23% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.31% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.12% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.25% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.93% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.30% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.30% | 97.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.09% | 92.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.55% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.45% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.00% | 95.50% |
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.
| Pinus nigra |
| PubChem | 22216162 |
| LOTUS | LTS0077950 |
| wikiData | Q105167702 |