(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 073c0c7d-0fe4-40bc-8cc0-efa3daac03db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4OC(=O)C=CC5=CC=CC=C5)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4OC(=O)/C=C/C5=CC=CC=C5)(C)C(=O)O |
| InChI | InChI=1S/C29H36O4/c1-19-21-11-12-23-27(2)15-7-16-28(3,26(31)32)22(27)14-17-29(23,18-21)25(19)33-24(30)13-10-20-8-5-4-6-9-20/h4-6,8-10,13,21-23,25H,1,7,11-12,14-18H2,2-3H3,(H,31,32)/b13-10+/t21-,22+,23+,25+,27-,28-,29-/m1/s1 |
| InChI Key | JYMRFFRJCMWZHS-ADMZAXJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O4 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.60 |
| BDBM50466105 |
![2D Structure of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa112bc0-8750-11ee-bb68-2121bf7a43d3.jpg "2D Structure of (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.21% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.31% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.98% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.53% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.96% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.91% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.93% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.20% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.13% | 94.75% |
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 arrojadoi |
| Mikania vitifolia |
| Montanoa tomentosa |
| Pascalia glauca |
| PubChem | 100913934 |
| LOTUS | LTS0216009 |
| wikiData | Q105232409 |