(3S,5S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol
| Internal ID | 8499b15e-9db3-4359-b6db-b48de87e1072 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25,29)15-16-27(22,23)30/h15-16,18-23,28-30H,6-14,17H2,1-5H3/t19-,20+,21-,22?,23?,24-,25-,26-,27+/m1/s1 |
| InChI Key | PZFKMXUOAPXMRJ-ZBWLGSPESA-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 | 6.20 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol](https://plantaedb.com/storage/docs/compounds/2023/11/07f0d4f0-8618-11ee-8541-3f99197804a7.jpg "2D Structure of (3S,5S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5571 | 55.71% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4832 | 48.32% |
| OATP2B1 inhibitior | - | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8629 | 86.29% |
| P-glycoprotein inhibitior | - | 0.6829 | 68.29% |
| P-glycoprotein substrate | + | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.8334 | 83.34% |
| CYP2C19 inhibition | - | 0.7716 | 77.16% |
| CYP2D6 inhibition | - | 0.9630 | 96.30% |
| CYP1A2 inhibition | - | 0.8279 | 82.79% |
| CYP2C8 inhibition | - | 0.7157 | 71.57% |
| CYP inhibitory promiscuity | - | 0.7153 | 71.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | + | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6601 | 66.01% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6094 | 60.94% |
| skin sensitisation | - | 0.6397 | 63.97% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8923 | 89.23% |
| Acute Oral Toxicity (c) | I | 0.6671 | 66.71% |
| Estrogen receptor binding | + | 0.8390 | 83.90% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.6785 | 67.85% |
| Glucocorticoid receptor binding | + | 0.7912 | 79.12% |
| Aromatase binding | + | 0.5537 | 55.37% |
| PPAR gamma | + | 0.5366 | 53.66% |
| Honey bee toxicity | - | 0.8670 | 86.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 96.29% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.67% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.11% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.35% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 90.86% | 96.85% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.15% | 85.31% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.77% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.28% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.11% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.24% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.89% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.67% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.08% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
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 | 163185750 |
| LOTUS | LTS0246594 |
| wikiData | Q105216955 |