methyl (4aS,6aR,6aS,14aS,14bS)-10-hydroxy-6a,6a,9,14a-tetramethyl-2-methylidene-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-4a-carboxylate
| Internal ID | 94723289-b40e-4b06-9d6b-06616f05b571 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl (4aS,6aR,6aS,14aS,14bS)-10-hydroxy-6a,6a,9,14a-tetramethyl-2-methylidene-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(=C)CC5)C(=O)OC)C)C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)OC)C)C)C)O |
| InChI | InChI=1S/C29H36O4/c1-17-9-10-29(25(32)33-6)14-13-27(4)22-8-7-19-18(2)24(31)21(30)16-20(19)26(22,3)11-12-28(27,5)23(29)15-17/h7-8,16,23,31H,1,9-15H2,2-6H3/t23-,26-,27+,28-,29-/m0/s1 |
| InChI Key | CPFUJAKVJBYWJA-BTRWLOMLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O4 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.00 |
| SCHEMBL30688054 |
| 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 | 98.14% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.47% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.61% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.61% | 94.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.85% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.65% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.28% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.33% | 100.00% |
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.
| Salacia kraussii |
| PubChem | 10411393 |
| LOTUS | LTS0074875 |
| wikiData | Q104967496 |