Petromyzonol sulfate
| Internal ID | 756f3d07-2e23-47fb-930f-fd1ab99de084 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 |
| InChI Key | BKZKSSHAWFCVDU-JLIFGLSWSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C24H42O7S |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.26512485 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Petromyzonol 24-sulfate |
| 20311-93-7 |
| UNII-3N46RR2Q4E |
| 3N46RR2Q4E |
| 5beta-petromyzonol sulfate |
| 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate |
| 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate |
| 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate |
| Cholane-3,7,12,24-tetrol, 24-(hydrogen sulfate), (3alpha,5alpha,7alpha,12alpha)- |
| [(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.8068 | 80.68% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4837 | 48.37% |
| OATP2B1 inhibitior | - | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.7578 | 75.78% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5240 | 52.40% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6128 | 61.28% |
| CYP3A4 substrate | + | 0.7532 | 75.32% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.8692 | 86.92% |
| CYP2C19 inhibition | - | 0.8232 | 82.32% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.6332 | 63.32% |
| CYP inhibitory promiscuity | - | 0.8314 | 83.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5261 | 52.61% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9324 | 93.24% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.7612 | 76.12% |
| Ames mutagenesis | + | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5886 | 58.86% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5001 | 50.01% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | - | 0.5535 | 55.35% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.6399 | 63.99% |
| Glucocorticoid receptor binding | + | 0.6435 | 64.35% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6949 | 69.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.93% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.94% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.59% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.01% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.90% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.29% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.65% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.73% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.14% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.57% | 90.08% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.96% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.94% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.90% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.59% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.50% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.26% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.91% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.71% | 96.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.52% | 95.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.21% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.05% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.99% | 99.35% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.83% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.75% | 96.43% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.63% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.34% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.74% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.72% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.22% | 99.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 5200193 |
| LOTUS | LTS0164614 |
| wikiData | Q27121911 |