10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | f7182345-be38-4e88-98b4-d81f174d815b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28-30H,6-14,16H2,1-5H3 |
| InChI Key | CGIQOEIJAPKYHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O3 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fbd6cbd0-8535-11ee-a06c-49a2a7d6af9e.jpg "2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.5237 | 52.37% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6033 | 60.33% |
| OATP2B1 inhibitior | - | 0.5859 | 58.59% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5763 | 57.63% |
| P-glycoprotein inhibitior | - | 0.7362 | 73.62% |
| P-glycoprotein substrate | + | 0.6465 | 64.65% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.6924 | 69.24% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8083 | 80.83% |
| CYP inhibitory promiscuity | - | 0.7699 | 76.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | + | 0.5410 | 54.10% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5732 | 57.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4675 | 46.75% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5296 | 52.96% |
| skin sensitisation | - | 0.7220 | 72.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8974 | 89.74% |
| Acute Oral Toxicity (c) | I | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.6513 | 65.13% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.7947 | 79.47% |
| Aromatase binding | + | 0.5360 | 53.60% |
| PPAR gamma | - | 0.4934 | 49.34% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 97.95% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.62% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.99% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.91% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.95% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.72% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.72% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.25% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.94% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.76% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.09% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.03% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13988157 |
| LOTUS | LTS0161031 |
| wikiData | Q104957735 |