24-Methylene-cholest-5-en-3beta,19-diol
| Internal ID | 269ef920-20ae-4e21-9423-d8d41dfcad0e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1 |
| InChI Key | WOOKNJANWWBKHW-TURLQYGPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL470130 |
| SCHEMBL5319340 |
| CHEBI:173013 |
| LMST01031066 |
| (3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5139 | 51.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5299 | 52.99% |
| OATP2B1 inhibitior | - | 0.5868 | 58.68% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | + | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | - | 0.5729 | 57.29% |
| P-glycoprotein substrate | + | 0.6507 | 65.07% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.9100 | 91.00% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9108 | 91.08% |
| CYP2C8 inhibition | + | 0.5336 | 53.36% |
| CYP inhibitory promiscuity | - | 0.6463 | 64.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7648 | 76.48% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5182 | 51.82% |
| skin sensitisation | - | 0.6888 | 68.88% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8294 | 82.94% |
| Acute Oral Toxicity (c) | III | 0.7905 | 79.05% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.7918 | 79.18% |
| Thyroid receptor binding | + | 0.6712 | 67.12% |
| Glucocorticoid receptor binding | + | 0.8428 | 84.28% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.7397 | 73.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.62% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.69% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.47% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.46% | 97.79% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.41% | 87.16% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.24% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.67% | 98.10% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 83.39% | 81.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.37% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.67% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.87% | 92.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.84% | 98.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.43% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11212165 |
| LOTUS | LTS0266891 |
| wikiData | Q76416802 |