5beta-Dermophol
| Internal ID | 1c718751-1d52-4f33-a05a-4c5abdc71b85 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| SMILES (Canonical) | CC(CCCC(CO)(CO)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | C[C@H](CCCC(CO)(CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| InChI | InChI=1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
| InChI Key | HPLSPEXKVCTFLL-JGSYMWHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O6 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| 5beta-Cholestane-3alpha,7alpha,12alpha,25,26,27-hexol |
| LMST04030007 |
| 63780-54-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9018 | 90.18% |
| Caco-2 | - | 0.7588 | 75.88% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4917 | 49.17% |
| OATP2B1 inhibitior | - | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.7308 | 73.08% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6858 | 68.58% |
| BSEP inhibitior | - | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | - | 0.6103 | 61.03% |
| P-glycoprotein substrate | + | 0.6586 | 65.86% |
| CYP3A4 substrate | + | 0.7350 | 73.50% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8585 | 85.85% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9615 | 96.15% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | - | 0.5655 | 56.55% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7167 | 71.67% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9343 | 93.43% |
| Skin irritation | - | 0.5972 | 59.72% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.5216 | 52.16% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3751 | 37.51% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5420 | 54.20% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6051 | 60.51% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | + | 0.7336 | 73.36% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.6773 | 67.73% |
| PPAR gamma | + | 0.5585 | 55.85% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 | 98.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.87% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.47% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.10% | 98.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.42% | 97.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.37% | 97.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.61% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.22% | 97.79% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.00% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.26% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.10% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.08% | 99.35% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.04% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.13% | 89.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.14% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.08% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.86% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.68% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.66% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.59% | 95.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.10% | 92.86% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.07% | 96.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.55% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.46% | 90.08% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.42% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.92% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.74% | 82.69% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.25% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.71% | 97.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.33% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.43% | 93.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.21% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.87% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.69% | 98.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.43% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.38% | 92.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.02% | 93.00% |
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