(2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid
| Internal ID | 2c28672c-beea-497b-ac9f-e31b93813456 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-19(8-7-9-20(2)25(31)32)21-12-14-27(5)22(21)10-11-24-28(27,6)15-13-23-26(3,4)30(33)17-16-29(23,24)18-34-30/h9,21-24,33H,1,7-8,10-18H2,2-6H3,(H,31,32)/b20-9+/t21-,22-,23+,24+,27-,28-,29+,30?/m1/s1 |
| InChI Key | AXOVXHLTUALGCW-RAZQYUATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a4669f10-860e-11ee-a75b-4be3cbbeaa0b.jpg "2D Structure of (2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic 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 | 97.00% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.63% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.95% | 97.25% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.75% | 97.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.19% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.81% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.09% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.10% | 85.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.02% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.80% | 92.98% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.56% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.19% | 91.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.06% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.19% | 82.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
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.
| Brucea javanica |
| PubChem | 163194933 |
| LOTUS | LTS0095856 |
| wikiData | Q104920694 |