(2S)-2-(4-methoxyphenyl)-2-[[(3R,6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid
| Internal ID | af662131-6583-4452-9dbe-f403c28b27d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Glycinated bile acids and derivatives |
| IUPAC Name | (2S)-2-(4-methoxyphenyl)-2-[[(3R,6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t22-,23-,25+,29-,30+,32+,33+,34+,37-,38+/m1/s1 |
| InChI Key | CTLYWHGEOLQVMU-FZFZKBETSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H55NO8S |
| Molecular Weight | 685.90 g/mol |
| Exact Mass | 685.36483889 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (2S)-2-(4-methoxyphenyl)-2-[[(3R,6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c7c441a0-85de-11ee-99b8-754365bc7dbf.jpg "2D Structure of (2S)-2-(4-methoxyphenyl)-2-[[(3R,6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.99% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.58% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.84% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.40% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.52% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.95% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.53% | 93.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.99% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.21% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.01% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.94% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.50% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162860744 |
| LOTUS | LTS0083052 |
| wikiData | Q104969875 |