5beta,6beta-Epoxy-campestan-3beta-ol
| Internal ID | 8d1f6589-dfc0-4ac9-b12c-131b7e413554 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2R,5S,7S,9R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C |
| InChI | InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27-,28-/m1/s1 |
| InChI Key | XXYMPEHYYCTTBA-FEKPUNHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H48O2 |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5501 | 55.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4621 | 46.21% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.6445 | 64.45% |
| P-glycoprotein substrate | - | 0.5441 | 54.41% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.6904 | 69.04% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.6166 | 61.66% |
| CYP2C19 inhibition | - | 0.6584 | 65.84% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.6479 | 64.79% |
| CYP2C8 inhibition | - | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.9261 | 92.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.6316 | 63.16% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4021 | 40.21% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6172 | 61.72% |
| skin sensitisation | - | 0.6061 | 60.61% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.5053 | 50.53% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.8004 | 80.04% |
| Thyroid receptor binding | + | 0.6538 | 65.38% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | + | 0.6062 | 60.62% |
| PPAR gamma | - | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.6441 | 64.41% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8822 | 88.22% |
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 | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.99% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.15% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.14% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.77% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.57% | 90.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.06% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.06% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.84% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.24% | 95.88% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.89% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.56% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.17% | 95.58% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.98% | 96.25% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.74% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.74% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.64% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.36% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.26% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101112101 |
| LOTUS | LTS0062982 |
| wikiData | Q105344284 |