2alpha,7beta,15beta,18-Tetraacetoxy-cholest-5-en-3alpha-ol
| Internal ID | da89e628-914f-45da-8b8b-3d18d92700ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(2R,3S,7R,8R,9S,10R,13S,14S,15R,17R)-2,7,15-triacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | CC(C)CCCC(C)C1CC(C2C1(CCC3C2C(C=C4C3(CC(C(C4)O)OC(=O)C)C)OC(=O)C)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(C[C@H]([C@H](C4)O)OC(=O)C)C)OC(=O)C)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1 |
| InChI Key | UMYUPHFXQKVRIH-OVNCJEGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H54O9 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEBI:187332 |
| LMST01010312 |
| [(2R,3S,7R,8R,9S,10R,13S,14S,15R,17R)-2,7,15-triacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.7869 | 78.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9171 | 91.71% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5423 | 54.23% |
| BSEP inhibitior | + | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | + | 0.8278 | 82.78% |
| P-glycoprotein substrate | + | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.7381 | 73.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8412 | 84.12% |
| CYP2C9 inhibition | - | 0.7900 | 79.00% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.9642 | 96.42% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | + | 0.5884 | 58.84% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4609 | 46.09% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | IV | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.6642 | 66.42% |
| Thyroid receptor binding | - | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.7977 | 79.77% |
| Aromatase binding | + | 0.7009 | 70.09% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 99.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.64% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.54% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.08% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.01% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.72% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.64% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.73% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.14% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.99% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.24% | 98.10% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.86% | 94.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.23% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.21% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21668295 |
| LOTUS | LTS0017335 |
| wikiData | Q76512055 |