8a,10,12-trihydroxy-9,9-bis(hydroxymethyl)-6a,6b,12a-trimethyl-2-methylidene-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
| Internal ID | d2175fea-c95a-43c8-8381-8d7d055d7cf1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 11-hydroxysteroids |
| IUPAC Name | 8a,10,12-trihydroxy-9,9-bis(hydroxymethyl)-6a,6b,12a-trimethyl-2-methylidene-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC12CCC3(C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(C(CC(C3(CO)CO)O)O)C)O |
| SMILES (Isomeric) | CC12CCC3(C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(C(CC(C3(CO)CO)O)O)C)O |
| InChI | InChI=1S/C29H44O7/c1-17-7-8-27(23(34)35)11-9-24(2)18(19(27)13-17)5-6-20-25(24,3)10-12-29(36)26(20,4)21(32)14-22(33)28(29,15-30)16-31/h5,19-22,30-33,36H,1,6-16H2,2-4H3,(H,34,35) |
| InChI Key | QNGKJIVXPKRSAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| 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 | 95.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.66% | 97.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.52% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.30% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.17% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.00% | 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.
| Paeonia emodi |
| PubChem | 76112835 |
| LOTUS | LTS0205670 |
| wikiData | Q105224453 |