methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 9dc342b4-1427-47d2-9de8-a5d2cc650ec9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C(=O)OC)C |
| SMILES (Isomeric) | CC(C)C(=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/C25H38O4/c1-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28-6)18(23)10-13-25(19,20)14-17/h15,17-20H,3,7-14H2,1-2,4-6H3/t17-,18+,19+,20+,23-,24-,25-/m1/s1 |
| InChI Key | XPIDVBXWDCTCDE-FQCFJLTISA-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 | 5.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/310c9db0-8634-11ee-bb96-6f681bb30afd.jpg "2D Structure of methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-(2-methylpropanoyloxy)tetracyclo[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.17% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.85% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.71% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.20% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.59% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.66% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.56% | 94.75% |
| CHEMBL268 | P43235 | Cathepsin K | 87.41% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.49% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.60% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.03% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.19% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.00% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.23% | 96.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.78% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.98% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.14% | 91.24% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.09% | 97.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.02% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
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.
| Mikania cordata |
| PubChem | 162966742 |
| LOTUS | LTS0205569 |
| wikiData | Q105338377 |