2-[[(E,2R,3R,6R)-6-[(3S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enoyl]amino]ethanesulfonic acid
| Internal ID | 6adb0a38-c4da-4f0f-997d-cad29ea4c852 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Taurinated bile acids and derivatives |
| IUPAC Name | 2-[[(E,2R,3R,6R)-6-[(3S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enoyl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H79NO22S2/c1-22(24(3)43(57)49-16-17-72(58,59)60)8-9-23(2)28-10-11-29-27-19-33(31-18-26(71-73(61,62)63)12-14-48(31,6)30(27)13-15-47(28,29)5)67-45-39(56)41(37(54)34(20-50)68-45)69-46-42(36(53)32(51)21-65-46)70-44-38(55)40(64-7)35(52)25(4)66-44/h8-9,13,22-29,31-42,44-46,50-56H,10-12,14-21H2,1-7H3,(H,49,57)(H,58,59,60)(H,61,62,63)/b9-8+/t22-,23-,24-,25-,26+,27+,28-,29+,31?,32-,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,44+,45-,46+,47-,48-/m1/s1 |
| InChI Key | VWDVLSKASOBZHR-ZAKOOMRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H79NO22S2 |
| Molecular Weight | 1086.30 g/mol |
| Exact Mass | 1085.45351549 g/mol |
| Topological Polar Surface Area (TPSA) | 370.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[[(E,2R,3R,6R)-6-[(3S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enoyl]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/696020a0-8721-11ee-bf1f-553cb75b568f.jpg "2D Structure of 2-[[(E,2R,3R,6R)-6-[(3S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enoyl]amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7085 | 70.85% |
| Caco-2 | - | 0.8680 | 86.80% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3945 | 39.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8271 | 82.71% |
| BSEP inhibitior | + | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.7921 | 79.21% |
| CYP3A4 substrate | + | 0.7537 | 75.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.7639 | 76.39% |
| CYP2C9 inhibition | - | 0.7294 | 72.94% |
| CYP2C19 inhibition | - | 0.7216 | 72.16% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.7367 | 73.67% |
| CYP2C8 inhibition | + | 0.7980 | 79.80% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.6724 | 67.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7212 | 72.12% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9744 | 97.44% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | + | 0.8195 | 81.95% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.6371 | 63.71% |
| PPAR gamma | + | 0.8409 | 84.09% |
| Honey bee toxicity | - | 0.6201 | 62.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.07% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.97% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.57% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 92.83% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.64% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.62% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.92% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.05% | 92.88% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.18% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.85% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.70% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.64% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.31% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.53% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.81% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.73% | 96.77% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.52% | 85.31% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.52% | 94.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.33% | 89.44% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.11% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.54% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.50% | 94.97% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.45% | 88.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.29% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.91% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.80% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.63% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.41% | 92.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.36% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 102284852 |
| LOTUS | LTS0093071 |
| wikiData | Q105298033 |