17-(6-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
| Internal ID | 06793350-cbd4-4449-9386-8b327963f782 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(6-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol |
| SMILES (Canonical) | CC(CCC(C)C(C)(C)O)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C |
| SMILES (Isomeric) | CC(CCC(C)C(C)(C)O)C1CCC2C1(CCC3C2CC(C4(C3(C(CC(C4)O)O)C)O)O)C |
| InChI | InChI=1S/C28H50O5/c1-16(7-8-17(2)25(3,4)32)20-9-10-21-19-14-24(31)28(33)15-18(29)13-23(30)27(28,6)22(19)11-12-26(20,21)5/h16-24,29-33H,7-15H2,1-6H3 |
| InChI Key | CMNYHNHBILDVER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O5 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(6-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/5012c520-8643-11ee-85d1-8984f39641de.jpg "2D Structure of 17-(6-Hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6799 | 67.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5323 | 53.23% |
| P-glycoprotein inhibitior | - | 0.6344 | 63.44% |
| P-glycoprotein substrate | + | 0.5769 | 57.69% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | - | 0.6831 | 68.31% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3852 | 38.52% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6481 | 64.81% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8446 | 84.46% |
| Acute Oral Toxicity (c) | III | 0.3855 | 38.55% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | + | 0.7737 | 77.37% |
| Thyroid receptor binding | + | 0.6192 | 61.92% |
| Glucocorticoid receptor binding | + | 0.6933 | 69.33% |
| Aromatase binding | + | 0.6019 | 60.19% |
| PPAR gamma | - | 0.4885 | 48.85% |
| Honey bee toxicity | - | 0.7246 | 72.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 99.63% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.94% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.55% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.16% | 97.64% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.07% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.72% | 89.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.03% | 98.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.94% | 95.88% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.87% | 98.35% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.12% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.06% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.82% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.71% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.07% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.95% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.75% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.44% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.32% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.04% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.56% | 93.04% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.35% | 92.98% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.09% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.57% | 89.05% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.03% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.61% | 91.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.39% | 97.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.30% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.17% | 98.03% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.98% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.84% | 99.35% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
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 | 14632859 |
| LOTUS | LTS0140843 |
| wikiData | Q104964948 |