(Z)-2-methyl-6-[(3R,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
| Internal ID | a904022d-f74c-4bb4-b7a7-414f2870445b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (Z)-2-methyl-6-[(3R,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C |
| SMILES (Isomeric) | CC(CC/C=C(/C)\C(=O)O)[C@H]1CCC2([C@@]1(CCC34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19?,21-,22?,23?,27-,28?,29-,30?/m1/s1 |
| InChI Key | MZPNVEOVZSHYMZ-VSHYSRNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (Z)-2-methyl-6-[(3R,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1d571c0-8647-11ee-b402-3fd073a86307.jpg "2D Structure of (Z)-2-methyl-6-[(3R,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic 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 | 95.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.21% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.78% | 95.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.71% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.62% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.50% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.16% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.53% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.40% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.24% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
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.
| Mangifera indica |
| Shorea acuminata |
| Shorea robusta |
| PubChem | 5319261 |
| LOTUS | LTS0150063 |
| wikiData | Q105175952 |