(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
| Internal ID | 5da7400a-a628-4f52-8601-f33e465a6555 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | (5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CC(=O)C3C2C(=O)CC4C3(CCC=C4)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC=C4)C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)9-8-10-18(3)20-12-13-21-24-22(28)15-19-11-6-7-14-26(19,4)25(24)23(29)16-27(20,21)5/h6,11,17-21,24-25H,7-10,12-16H2,1-5H3/t18-,19+,20-,21+,24-,25+,26+,27-/m1/s1 |
| InChI Key | BNRSQZMASSKGII-YRZOCZPRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/002af000-83ec-11ee-8e42-1d2f2ca42098.jpg "2D Structure of (5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5878 | 58.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6485 | 64.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9113 | 91.13% |
| P-glycoprotein inhibitior | + | 0.6903 | 69.03% |
| P-glycoprotein substrate | + | 0.5123 | 51.23% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.7224 | 72.24% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.9097 | 90.97% |
| CYP2C8 inhibition | - | 0.8130 | 81.30% |
| CYP inhibitory promiscuity | - | 0.8049 | 80.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | + | 0.5096 | 50.96% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6152 | 61.52% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5396 | 53.96% |
| skin sensitisation | + | 0.7777 | 77.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.7518 | 75.18% |
| Estrogen receptor binding | + | 0.7319 | 73.19% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.6625 | 66.25% |
| Glucocorticoid receptor binding | + | 0.8241 | 82.41% |
| Aromatase binding | - | 0.5368 | 53.68% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.8328 | 83.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.75% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.86% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.81% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.26% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.96% | 94.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.92% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.72% | 93.31% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.46% | 95.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.72% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.66% | 96.43% |
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 | 14412541 |
| LOTUS | LTS0176964 |
| wikiData | Q104938981 |