2-(10,13-Dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
| Internal ID | 75fde4d1-cc1f-4d50-8679-49e110b5bd05 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-17(2)6-5-7-21(25(29)30)23-11-10-22-20-9-8-18-16-19(28)12-14-26(18,3)24(20)13-15-27(22,23)4/h12,14,17-18,20-24H,5-11,13,15-16H2,1-4H3,(H,29,30) |
| InChI Key | YITVIWSRZUFONA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(10,13-Dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fb426da0-8753-11ee-8ddd-c19f1292a9d7.jpg "2D Structure of 2-(10,13-Dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5382 | 53.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8933 | 89.33% |
| P-glycoprotein inhibitior | + | 0.6315 | 63.15% |
| P-glycoprotein substrate | + | 0.5147 | 51.47% |
| CYP3A4 substrate | + | 0.7235 | 72.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9051 | 90.51% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9751 | 97.51% |
| CYP1A2 inhibition | - | 0.9468 | 94.68% |
| CYP2C8 inhibition | - | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | + | 0.6093 | 60.93% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5515 | 55.15% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5201 | 52.01% |
| skin sensitisation | - | 0.6053 | 60.53% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9547 | 95.47% |
| Acute Oral Toxicity (c) | III | 0.5817 | 58.17% |
| Estrogen receptor binding | + | 0.8244 | 82.44% |
| Androgen receptor binding | + | 0.8352 | 83.52% |
| Thyroid receptor binding | + | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | + | 0.8511 | 85.11% |
| Aromatase binding | + | 0.6920 | 69.20% |
| PPAR gamma | + | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 97.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.79% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.06% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.06% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.38% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.22% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.21% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.79% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.78% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.03% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.48% | 85.11% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.35% | 97.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162942796 |
| LOTUS | LTS0039672 |
| wikiData | Q105349045 |