24-Methylene-cholest-5-en-3beta,7beta,19-triol
| Internal ID | c74c3972-8f23-4456-8d34-acab6740dfae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,7R,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]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-26,29-31H,3,6-14,16H2,1-2,4-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28-/m1/s1 |
| InChI Key | ASVPJZYKMFULLZ-PUCLLVMASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL477970 |
| LMST01031067 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5965 | 59.65% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6179 | 61.79% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5676 | 56.76% |
| BSEP inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | - | 0.6021 | 60.21% |
| P-glycoprotein substrate | + | 0.5555 | 55.55% |
| CYP3A4 substrate | + | 0.7145 | 71.45% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9203 | 92.03% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.9362 | 93.62% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6852 | 68.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.5738 | 57.38% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6083 | 60.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7574 | 75.74% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5650 | 56.50% |
| skin sensitisation | - | 0.7400 | 74.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6695 | 66.95% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.7447 | 74.47% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.7719 | 77.19% |
| Aromatase binding | + | 0.5500 | 55.00% |
| PPAR gamma | + | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.7314 | 73.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.71% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.64% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.93% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.62% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.24% | 98.10% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 84.19% | 81.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.19% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.05% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.10% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.01% | 96.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12069908 |
| LOTUS | LTS0165549 |
| wikiData | Q76422667 |