pinicolic acid E
| Internal ID | 260ba3b8-6aee-41bd-b9c8-4841fac4755a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C |
| InChI | InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-23,25,31H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23+,25+,28-,29-,30+/m1/s1 |
| InChI Key | PKWORMXMWBDULM-MVQHSHHOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.17% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.74% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.51% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.35% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.02% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.85% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.99% | 98.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.73% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.44% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.82% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 80.55% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.01% | 82.69% |
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.
| There are no matching plants. |
| PubChem | 101725004 |
| LOTUS | LTS0206410 |
| wikiData | Q75066750 |