(3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol
| Internal ID | 9915e876-7dbb-4a0e-a6ac-57bc3f2b740b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3 |
| InChI Key | UEWBRSZKEWLYPN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 8.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEBI:175433 |
| 4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5803 | 58.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4702 | 47.02% |
| OATP2B1 inhibitior | - | 0.7213 | 72.13% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8052 | 80.52% |
| P-glycoprotein inhibitior | - | 0.5467 | 54.67% |
| P-glycoprotein substrate | - | 0.7266 | 72.66% |
| CYP3A4 substrate | + | 0.6341 | 63.41% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.7297 | 72.97% |
| CYP inhibitory promiscuity | - | 0.6154 | 61.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6290 | 62.90% |
| skin sensitisation | + | 0.5493 | 54.93% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8146 | 81.46% |
| Acute Oral Toxicity (c) | III | 0.8414 | 84.14% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.7266 | 72.66% |
| Glucocorticoid receptor binding | + | 0.8704 | 87.04% |
| Aromatase binding | + | 0.6276 | 62.76% |
| PPAR gamma | + | 0.5917 | 59.17% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 96.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.87% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.58% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.08% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.76% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.78% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.71% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 82.07% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.86% | 98.33% |
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 | 12850766 |
| LOTUS | LTS0258335 |
| wikiData | Q105271166 |