11-Acetoxy-N-hydroxymethyl-pretubulysin
| Internal ID | 6932a211-e0e7-48f7-8a1d-8c4d9992d48b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H57N5O8S/c1-8-24(4)33(41-35(47)30-16-12-13-17-42(30)7)37(48)43(22-44)31(23(2)3)20-32(51-26(6)45)36-40-29(21-52-36)34(46)39-28(18-25(5)38(49)50)19-27-14-10-9-11-15-27/h9-11,14-15,21,23-25,28,30-33,44H,8,12-13,16-20,22H2,1-7H3,(H,39,46)(H,41,47)(H,49,50)/t24-,25-,28+,30+,31+,32?,33-/m0/s1 |
| InChI Key | IVAMWOWNWPBUJU-ZTJQOVPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H57N5O8S |
| Molecular Weight | 744.00 g/mol |
| Exact Mass | 743.39278497 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.70% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.66% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.27% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.13% | 97.64% |
| CHEMBL240 | Q12809 | HERG | 90.73% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.87% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.59% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.55% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.00% | 93.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 84.35% | 95.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 82.37% | 87.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.58% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.41% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.34% | 97.50% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.29% | 97.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.48% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 99.17% |
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 | 139586394 |
| LOTUS | LTS0204292 |
| wikiData | Q77505520 |