Methyl [5,6,15,16-tetrahydroxy-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-3-yl] sulfate
| Internal ID | 9dec3ab1-56c3-44ea-98b7-eb6ad24341f9 |
| 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 | methyl [5,6,15,16-tetrahydroxy-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-3-yl] sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O9S/c1-16(15-29)7-6-8-17(2)22-24(31)25(32)23-19-13-21(30)28(33)14-18(37-38(34,35)36-5)9-12-27(28,4)20(19)10-11-26(22,23)3/h16-25,29-33H,6-15H2,1-5H3 |
| InChI Key | DKSDHPKOXHLTAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O9S |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.31755434 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl [5,6,15,16-tetrahydroxy-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-3-yl] sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/83eaf000-86bb-11ee-8010-b12e4d360fd0.jpg "2D Structure of Methyl [5,6,15,16-tetrahydroxy-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-3-yl] sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | - | 0.8213 | 82.13% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4729 | 47.29% |
| OATP2B1 inhibitior | - | 0.5655 | 56.55% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein substrate | + | 0.5926 | 59.26% |
| CYP3A4 substrate | + | 0.7526 | 75.26% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.8225 | 82.25% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.5767 | 57.67% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5139 | 51.39% |
| Carcinogenicity (trinary) | Non-required | 0.6591 | 65.91% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | - | 0.6515 | 65.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5284 | 52.84% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | + | 0.6481 | 64.81% |
| Androgen receptor binding | + | 0.7635 | 76.35% |
| Thyroid receptor binding | - | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | + | 0.6601 | 66.01% |
| PPAR gamma | - | 0.4865 | 48.65% |
| Honey bee toxicity | - | 0.7130 | 71.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 98.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.22% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.28% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.28% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.02% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.01% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.98% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.17% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.79% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.18% | 96.90% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.00% | 99.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.61% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.02% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.91% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.78% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.38% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.02% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.00% | 85.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.58% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.46% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.38% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.26% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.25% | 97.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.16% | 93.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.04% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.02% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.85% | 97.14% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.99% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.90% | 96.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.75% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.08% | 94.66% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.07% | 98.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.55% | 95.83% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.46% | 96.00% |
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compound!
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| PubChem | 73797217 |
| LOTUS | LTS0154098 |
| wikiData | Q104983665 |