3beta-Linoleyloxyergosta-7,24(28)-diene
| Internal ID | 82b18e2a-dfa3-4b22-88c3-f14bf2b79123 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1)CCC4C(C)CCC(=C)C(C)C)C)C |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C |
| InChI | InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,27,35,37-39,41-43H,4,8-11,14,17-26,28-34H2,1-3,5-7H3/b13-12-,16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1 |
| InChI Key | CGPXQZWXSOOFBC-OQAFIIOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O2 |
| Molecular Weight | 661.10 g/mol |
| Exact Mass | 660.58453166 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 15.70 |
| Atomic LogP (AlogP) | 13.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8089 | 80.89% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.7683 | 76.83% |
| OATP1B3 inhibitior | + | 0.8696 | 86.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9856 | 98.56% |
| P-glycoprotein inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein substrate | + | 0.6058 | 60.58% |
| CYP3A4 substrate | + | 0.7197 | 71.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8502 | 85.02% |
| CYP2C19 inhibition | + | 0.7445 | 74.45% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | + | 0.5772 | 57.72% |
| CYP inhibitory promiscuity | - | 0.5483 | 54.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5124 | 51.24% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.5427 | 54.27% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3964 | 39.64% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | + | 0.5531 | 55.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7029 | 70.29% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | + | 0.8057 | 80.57% |
| Androgen receptor binding | + | 0.5504 | 55.04% |
| Thyroid receptor binding | - | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.6653 | 66.53% |
| Aromatase binding | - | 0.4877 | 48.77% |
| PPAR gamma | + | 0.6313 | 63.13% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6978 | 69.78% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.97% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.79% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.20% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.81% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.22% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.02% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.96% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.45% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.37% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.37% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.31% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.55% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.40% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.39% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.59% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.54% | 94.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.54% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.45% | 98.03% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.81% | 97.53% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.71% | 87.16% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.51% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.02% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.99% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.96% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.01% | 94.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.80% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.46% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.38% | 91.81% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.68% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.29% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.91% | 93.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.75% | 85.31% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.74% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.52% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584963 |
| LOTUS | LTS0233084 |
| wikiData | Q77379150 |