methyl (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-carboxylate
| Internal ID | ed584481-d06f-44bd-b3fd-b781b89b0ff3 |
| 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-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4OC(=O)C=CC5=CC=CC=C5)(C)C(=O)OC |
| 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)OC |
| InChI | InChI=1S/C30H38O4/c1-20-22-12-13-24-28(2)16-8-17-29(3,27(32)33-4)23(28)15-18-30(24,19-22)26(20)34-25(31)14-11-21-9-6-5-7-10-21/h5-7,9-11,14,22-24,26H,1,8,12-13,15-19H2,2-4H3/b14-11+/t22-,23+,24+,26+,28-,29-,30-/m1/s1 |
| InChI Key | AMFHWGGSQTVPJL-KITXCXISSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O4 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of methyl (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-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f129a800-859a-11ee-abb5-2fd175b68109.jpg "2D Structure of methyl (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-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.27% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.67% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 88.58% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.44% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.39% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.05% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.68% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.44% | 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.
| Sphagneticola trilobata |
| PubChem | 163185138 |
| LOTUS | LTS0079594 |
| wikiData | Q104914597 |