Methyl [3,5,6-trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
| Internal ID | 3bb5a234-4b71-4831-b940-8aab411c3b28 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl [3,5,6-trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O8S/c1-17(16-29)7-6-8-18(2)22-14-23(36-37(33,34)35-5)25-20-13-24(31)28(32)15-19(30)9-12-27(28,4)21(20)10-11-26(22,25)3/h17-25,29-32H,6-16H2,1-5H3 |
| InChI Key | BJEGXUXAAHPJOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O8S |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.32263972 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl [3,5,6-trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e1ccb6a0-8655-11ee-afc4-abf87bf6f8e5.jpg "2D Structure of Methyl [3,5,6-trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9237 | 92.37% |
| Caco-2 | - | 0.7849 | 78.49% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4311 | 43.11% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4725 | 47.25% |
| P-glycoprotein inhibitior | - | 0.4704 | 47.04% |
| P-glycoprotein substrate | + | 0.6590 | 65.90% |
| CYP3A4 substrate | + | 0.7553 | 75.53% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.8118 | 81.18% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.7473 | 74.73% |
| CYP2C8 inhibition | + | 0.5259 | 52.59% |
| CYP inhibitory promiscuity | - | 0.9408 | 94.08% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.5915 | 59.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7404 | 74.04% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5628 | 56.28% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.6151 | 61.51% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | - | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.7026 | 70.26% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.6967 | 69.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 99.11% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.81% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.08% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.31% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.55% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.09% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.91% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.77% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.18% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.95% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.86% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.63% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.87% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.43% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.73% | 97.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.54% | 93.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.46% | 92.88% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.87% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.46% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.41% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.88% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.56% | 96.77% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.52% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.05% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.47% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.96% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.67% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.99% | 98.05% |
| CHEMBL204 | P00734 | Thrombin | 80.85% | 96.01% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.36% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.34% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
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| PubChem | 163040200 |
| LOTUS | LTS0093837 |
| wikiData | Q104937006 |