3-[11,15-Dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
| Internal ID | 010f8a82-2037-4bc2-8b76-cc8635fa8cdd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[11,15-dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C |
| InChI | InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33) |
| InChI Key | YLQIANWVVVMWMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of 3-[11,15-Dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/88b20540-8822-11ee-a5b4-d9dbe201968c.jpg "2D Structure of 3-[11,15-Dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.76% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.55% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.63% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.01% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.57% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.52% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.50% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.69% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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.
| Gardenia sootepensis |
| Gardenia tubifera |
| PubChem | 76393292 |
| LOTUS | LTS0074204 |
| wikiData | Q105350239 |