(E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
| Internal ID | 87413aaa-095f-4e64-8242-f71a7557d722 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| SMILES (Canonical) | CC1CC(C2(C1C3CCC4C(C(=O)CCC45C3(C5)CC2)(C)C)C)C(C)CCC=C(C)C(=O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC2)CCC(=O)C4(C)C)C)[C@H](C)CC/C=C(\C)/C(=O)O |
| InChI | InChI=1S/C30H46O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-23,25H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,25+,28-,29+,30-/m1/s1 |
| InChI Key | ZBLJUKXHJXKSQW-BHWXLCPMSA-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 | 8.00 |
| There are no found synonyms. |
![2D Structure of (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-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/2023/11/398e4dc0-85f5-11ee-830f-1fa4f5417535.jpg "2D Structure of (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.22% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.49% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.93% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.45% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.16% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.48% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.36% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.71% | 96.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.85% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.49% | 94.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.72% | 95.69% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.74% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.24% | 97.50% |
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 |
| PubChem | 162939569 |
| LOTUS | LTS0166913 |
| wikiData | Q105370700 |