10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | f507a40d-76f3-422f-9fd7-95ec31750cc3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C28H48O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19-25,29-31H,3,7-16H2,1-2,4-6H3 |
| InChI Key | ZGVRWNYCQXZLTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O3 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e68c3520-85e8-11ee-bf9d-f9552884de30.jpg "2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6842 | 68.42% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4689 | 46.89% |
| OATP2B1 inhibitior | - | 0.5774 | 57.74% |
| OATP1B1 inhibitior | + | 0.8329 | 83.29% |
| OATP1B3 inhibitior | + | 0.8948 | 89.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein inhibitior | - | 0.6101 | 61.01% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7345 | 73.45% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8663 | 86.63% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.6786 | 67.86% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8945 | 89.45% |
| CYP2C8 inhibition | - | 0.5683 | 56.83% |
| CYP inhibitory promiscuity | - | 0.7974 | 79.74% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | + | 0.5276 | 52.76% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5498 | 54.98% |
| skin sensitisation | - | 0.6848 | 68.48% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | I | 0.7568 | 75.68% |
| Estrogen receptor binding | + | 0.7109 | 71.09% |
| Androgen receptor binding | + | 0.8012 | 80.12% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.6404 | 64.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.99% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.85% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.53% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.86% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.31% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.50% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.67% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.18% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.94% | 98.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.47% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.55% | 95.58% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.21% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.60% | 98.10% |
| CHEMBL240 | Q12809 | HERG | 84.49% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.47% | 98.03% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.36% | 94.50% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.23% | 95.88% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.55% | 99.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.52% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.97% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.32% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.07% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.88% | 92.98% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.74% | 94.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.17% | 98.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.36% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.32% | 97.14% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.27% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.03% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14679360 |
| LOTUS | LTS0134360 |
| wikiData | Q105375459 |