1-O-methyl 4-O-[[(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate
| Internal ID | a01a527e-1d00-4318-93c6-c940ccb2edd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-O-methyl 4-O-[[(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate |
| SMILES (Canonical) | CC12CCC3C4(CCCC(C4CCC3(C1)C=C2)(C)COC(=O)CCC(=O)OC)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)C=C2)(C)COC(=O)CCC(=O)OC)C |
| InChI | InChI=1S/C25H38O4/c1-22-12-8-19-24(3)11-5-10-23(2,17-29-21(27)7-6-20(26)28-4)18(24)9-13-25(19,16-22)15-14-22/h14-15,18-19H,5-13,16-17H2,1-4H3/t18-,19+,22-,23+,24-,25+/m1/s1 |
| InChI Key | CNEWEMXPRRKCTL-LAXOWTJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 1-O-methyl 4-O-[[(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/e6e37d00-8659-11ee-8283-99ed3fac71f0.jpg "2D Structure of 1-O-methyl 4-O-[[(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate")
| 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 | 98.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.04% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.64% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.70% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.92% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.09% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.89% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.85% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.87% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.69% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.73% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.43% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.41% | 96.33% |
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.
| Polycalymma stuartii |
| PubChem | 51693894 |
| LOTUS | LTS0075896 |
| wikiData | Q104965680 |