Methyl 8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate
| Internal ID | b914a3c9-8bfa-4be7-a9a4-af4609475512 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids |
| IUPAC Name | methyl 8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CC=C3C4(CCC5C(C4CC6C3(C6)C2C1)(CC(C(C5(C)CO)O)O)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1(CCC2(CC=C3C4(CCC5C(C4CC6C3(C6)C2C1)(CC(C(C5(C)CO)O)O)C)C)C(=O)OC)C |
| InChI | InChI=1S/C31H48O5/c1-26(2)11-12-30(25(35)36-6)10-8-21-27(3)9-7-20-28(4,15-19(33)24(34)29(20,5)17-32)22(27)13-18-14-31(18,21)23(30)16-26/h8,18-20,22-24,32-34H,7,9-17H2,1-6H3 |
| InChI Key | ACCGFSAKXMLHMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of Methyl 8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/da0aac00-82d8-11ee-b0a7-4f90d0c99ff1.jpg "2D Structure of Methyl 8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate")
| 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 | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.36% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.74% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.40% | 96.43% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.38% | 94.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.27% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.38% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.80% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
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.
| Prunella vulgaris |
| PubChem | 73811140 |
| LOTUS | LTS0071184 |
| wikiData | Q104909013 |