methyl (1R,4S,5S,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 190a7f85-7e9d-4983-8aa6-edf6c894200a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1R,4S,5S,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C(=O)OC)C |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@]4(C)C(=O)OC)C |
| InChI | InChI=1S/C26H40O4/c1-16(2)14-21(27)30-22-17(3)18-8-9-20-24(4)11-7-12-25(5,23(28)29-6)19(24)10-13-26(20,22)15-18/h16,18-20,22H,3,7-15H2,1-2,4-6H3/t18-,19+,20+,22+,24-,25+,26-/m1/s1 |
| InChI Key | REIKWQJSNFFARX-UJZVVXLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,5S,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0fa961d0-86e0-11ee-99ce-97e4ed44b86d.jpg "2D Structure of methyl (1R,4S,5S,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.16% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.08% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.86% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.25% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.12% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.41% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.07% | 91.07% |
| CHEMBL268 | P43235 | Cathepsin K | 83.91% | 96.85% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.87% | 92.62% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.58% | 96.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.30% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.72% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.49% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.19% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.52% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.79% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
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.
| Disynaphia multicrenulata |
| PubChem | 162918295 |
| LOTUS | LTS0177772 |
| wikiData | Q105234886 |