methyl 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
| Internal ID | 06d3959e-a6d4-4186-91a4-5f711a7d4c00 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1=CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)OC)C)C)(C)C)O)C |
| SMILES (Isomeric) | CC1=CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)OC)C)C)(C)C)O)C |
| InChI | InChI=1S/C30H46O3/c1-19-10-15-30(25(32)33-7)17-16-28(5)20(21(30)18-19)8-9-23-27(4)13-12-24(31)26(2,3)22(27)11-14-29(23,28)6/h8,18,21-24,31H,9-17H2,1-7H3 |
| InChI Key | JTTNIHVXJYUFKW-UHFFFAOYSA-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) | 46.50 Ų |
| XlogP | 6.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.27% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.02% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.93% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.98% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.72% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.13% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.68% | 91.07% |
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.
| Guaiacum officinale |
| PubChem | 14888786 |
| LOTUS | LTS0133684 |
| wikiData | Q105134984 |