methyl (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
| Internal ID | e1a2c07d-ed14-46e7-aab4-6c1e3f6a71e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | methyl (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t18-,19-,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChI Key | AXNGNMFNKLCSSZ-VNMQCDMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c7e1dc0-8580-11ee-b58c-85e062b198ff.jpg "2D Structure of methyl (2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.5552 | 55.52% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | + | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.5381 | 53.81% |
| CYP3A4 substrate | + | 0.7900 | 79.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.7085 | 70.85% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.6521 | 65.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9520 | 95.20% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | - | 0.5620 | 56.20% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6614 | 66.14% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5745 | 57.45% |
| skin sensitisation | - | 0.7006 | 70.06% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8949 | 89.49% |
| Acute Oral Toxicity (c) | III | 0.8065 | 80.65% |
| Estrogen receptor binding | + | 0.8571 | 85.71% |
| Androgen receptor binding | + | 0.8897 | 88.97% |
| Thyroid receptor binding | + | 0.6745 | 67.45% |
| Glucocorticoid receptor binding | + | 0.8720 | 87.20% |
| Aromatase binding | + | 0.6801 | 68.01% |
| PPAR gamma | + | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.72% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.38% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.36% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.60% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.21% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.68% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.60% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 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.
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| There are no matching plants. |
| PubChem | 162845646 |
| LOTUS | LTS0126932 |
| wikiData | Q104920659 |