Cholesteryl Benzoate
| Internal ID | 9bddb6e5-d769-44da-904b-0c0ad535b74e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1 |
| InChI Key | UVZUFUGNHDDLRQ-LLHZKFLPSA-N |
| Popularity | 180 references in papers |
| Molecular Formula | C34H50O2 |
| Molecular Weight | 490.80 g/mol |
| Exact Mass | 490.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 9.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 604-32-0 |
| N09H13SHLB |
| DTXSID10897509 |
| RefChem:125699 |
| DTXCID101326864 |
| 210-064-3 |
| Cholesterol benzoate |
| 3b-(Benzoyloxy)cholest-5-ene |
| MFCD00003635 |
| C34H50O2 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6271 | 62.71% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | - | 0.5295 | 52.95% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9849 | 98.49% |
| P-glycoprotein inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein substrate | + | 0.6965 | 69.65% |
| CYP3A4 substrate | + | 0.7497 | 74.97% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.7279 | 72.79% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | + | 0.8531 | 85.31% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.8551 | 85.51% |
| CYP2C8 inhibition | + | 0.6578 | 65.78% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.5467 | 54.67% |
| Skin corrosion | - | 0.9839 | 98.39% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8756 | 87.56% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5729 | 57.29% |
| skin sensitisation | - | 0.5300 | 53.00% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8555 | 85.55% |
| Acute Oral Toxicity (c) | III | 0.8034 | 80.34% |
| Estrogen receptor binding | + | 0.8650 | 86.50% |
| Androgen receptor binding | + | 0.7011 | 70.11% |
| Thyroid receptor binding | + | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | + | 0.7327 | 73.27% |
| Aromatase binding | + | 0.6086 | 60.86% |
| PPAR gamma | + | 0.6294 | 62.94% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.99% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.78% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.32% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.38% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.96% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.05% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 88.31% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.13% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.30% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.01% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.83% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.40% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.46% | 90.24% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.43% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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