Ergosta-5,24-dien-3beta-ol, acetate
| Internal ID | e952abec-5c37-4b5d-aea8-62f370e449d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(CCC(=C(C)C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,21,24-28H,8-9,11-18H2,1-7H3/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | LUSJRANTKUMKJQ-OJMNJZCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| Ergosta-5,24-dien-3.beta.-ol, acetate |
| Ergosta-5,24-dien-3-yl acetate, (3.beta.)- |
| 24-Methylcholesta-5,24-dien-3.beta.-yl acetate |
| Ergosta-5,24-dien-3-ol, acetate, (3.beta.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5125 | 51.25% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9679 | 96.79% |
| P-glycoprotein inhibitior | + | 0.7724 | 77.24% |
| P-glycoprotein substrate | - | 0.5264 | 52.64% |
| CYP3A4 substrate | + | 0.7553 | 75.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | + | 0.6666 | 66.66% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | + | 0.4690 | 46.90% |
| CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4964 | 49.64% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6756 | 67.56% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5113 | 51.13% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7223 | 72.23% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.8744 | 87.44% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.8015 | 80.15% |
| Aromatase binding | + | 0.6164 | 61.64% |
| PPAR gamma | + | 0.6942 | 69.42% |
| Honey bee toxicity | - | 0.7354 | 73.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5505 | 55.05% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.20% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.47% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.45% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.99% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.57% | 89.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.54% | 94.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.56% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.28% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.66% | 98.59% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.62% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.74% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.57% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| PubChem | 15768269 |
| LOTUS | LTS0039572 |
| wikiData | Q105157610 |