Caerulein (desulfated)
| Internal ID | 66f73dbb-7a55-459d-b98c-dfb9cf7a0ca5 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H73N13O18S/c1-29(72)49(71-57(88)40(23-31-12-14-33(73)15-13-31)68-56(87)43(26-48(79)80)69-52(83)37(16-18-44(59)74)65-51(82)36-17-19-45(75)63-36)58(89)62-28-46(76)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(85)66-38(20-21-90-2)53(84)70-42(25-47(77)78)55(86)67-39(50(60)81)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72-73H,16-26,28H2,1-2H3,(H2,59,74)(H2,60,81)(H,62,89)(H,63,75)(H,64,76)(H,65,82)(H,66,85)(H,67,86)(H,68,87)(H,69,83)(H,70,84)(H,71,88)(H,77,78)(H,79,80)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1 |
| InChI Key | KVLTWEUIUPCNAM-HYAOXDFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H73N13O18S |
| Molecular Weight | 1272.30 g/mol |
| Exact Mass | 1271.49172370 g/mol |
| Topological Polar Surface Area (TPSA) | 533.00 Ų |
| XlogP | -2.40 |
| Caerulein, 4-desulfo- |
| EINECS 244-142-3 |
| Caerulein, desulfated |
| Caerulein(desulfated) |
| 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 | 99.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.88% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.81% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.00% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.78% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.71% | 90.20% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.37% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.29% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.27% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.09% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.64% | 88.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 96.46% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.05% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.01% | 98.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.64% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.42% | 90.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.91% | 96.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 92.72% | 99.52% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.65% | 97.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.55% | 91.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.38% | 88.42% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.12% | 98.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.83% | 99.15% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.77% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.56% | 98.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.50% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.22% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.14% | 83.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.63% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.41% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.37% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.34% | 95.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.80% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.04% | 92.67% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.73% | 96.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.60% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.90% | 98.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.87% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.53% | 94.75% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 84.06% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.31% | 82.86% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.30% | 94.23% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.96% | 88.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.10% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.96% | 94.66% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 80.27% | 96.67% |
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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| PubChem | 73456775 |
| LOTUS | LTS0107383 |
| wikiData | Q105146603 |