6-[7,17-Dihydroxy-6-(hydroxymethyl)-6,10,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid
| Internal ID | 68411ceb-bf5d-4c6a-968b-a3cb3a3a824f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | 6-[7,17-dihydroxy-6-(hydroxymethyl)-6,10,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-27(4,38)19-11-22(35)29(6)28(19,5)21(34)10-18-25(2)8-7-20(33)26(3,14-31)17(25)12-23-30(18,29)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37) |
| InChI Key | KCQYWDVUFDEZQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O9 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 6-[7,17-Dihydroxy-6-(hydroxymethyl)-6,10,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5979c610-8541-11ee-8b10-4972d9283592.jpg "2D Structure of 6-[7,17-Dihydroxy-6-(hydroxymethyl)-6,10,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.29% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.88% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.33% | 87.16% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.13% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.77% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.18% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.29% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.15% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.48% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 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.
| There are no matching plants. |
| PubChem | 73119685 |
| LOTUS | LTS0047119 |
| wikiData | Q104170155 |