(23E) cyclosadol
| Internal ID | 058f5257-1d53-4d96-a2a9-819d89ffef86 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C(\C)/C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 |
| InChI Key | BTLJUKNIXFTSMI-DFWJFPTDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL225816 |
| SCHEMBL13420421 |
| DTXSID901318506 |
| 25850-61-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5207 | 52.07% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4961 | 49.61% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8185 | 81.85% |
| P-glycoprotein inhibitior | - | 0.6117 | 61.17% |
| P-glycoprotein substrate | - | 0.7118 | 71.18% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.6829 | 68.29% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.6930 | 69.30% |
| CYP2C19 inhibition | - | 0.7343 | 73.43% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | - | 0.7161 | 71.61% |
| CYP inhibitory promiscuity | - | 0.5880 | 58.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | + | 0.5695 | 56.95% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7428 | 74.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3621 | 36.21% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6646 | 66.46% |
| skin sensitisation | + | 0.5578 | 55.78% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8185 | 81.85% |
| Acute Oral Toxicity (c) | III | 0.7683 | 76.83% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | + | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.7181 | 71.81% |
| Aromatase binding | + | 0.6773 | 67.73% |
| PPAR gamma | + | 0.6250 | 62.50% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 96.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 91.45% | 89.76% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.19% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.79% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.61% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.61% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.18% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.90% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.86% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.32% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.17% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.97% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.06% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.51% | 89.05% |
| PubChem | 44423567 |
| LOTUS | LTS0245021 |
| wikiData | Q104945706 |