Neosulfakinin I
| Internal ID | b07891fc-1a1a-49da-80cd-dd93e6569834 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H71N15O14S/c1-84-20-18-37(50(80)64-36(13-8-19-60-54(57)58)49(79)66-38(46(56)76)22-31-11-6-3-7-12-31)65-51(81)40(24-33-27-59-29-62-33)63-43(71)28-61-48(78)39(23-32-14-16-34(70)17-15-32)68-53(83)42(26-45(74)75)69-52(82)41(25-44(72)73)67-47(77)35(55)21-30-9-4-2-5-10-30/h2-7,9-12,14-17,27,29,35-42,70H,8,13,18-26,28,55H2,1H3,(H2,56,76)(H,59,62)(H,61,78)(H,63,71)(H,64,80)(H,65,81)(H,66,79)(H,67,77)(H,68,83)(H,69,82)(H,72,73)(H,74,75)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1 |
| InChI Key | GWMHNGKMTUHLPS-BXXNOCLASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H71N15O14S |
| Molecular Weight | 1186.30 g/mol |
| Exact Mass | 1185.50256317 g/mol |
| Topological Polar Surface Area (TPSA) | 515.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -3.54 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 36 |
| 145269-74-5 |
| Neb-SK-I |
| Neosulfakinin-I |
| Phe-asp-asp-tyr-gly-his-met-arg-phe-(NH2) |
| DTXSID80162958 |
| Phenylalanyl-aspartyl-aspartyl-tyrosyl-glycyl-histidyl-methionyl-arginyl-phenylalaninamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8400 | 84.00% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.7809 | 78.09% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9813 | 98.13% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.8753 | 87.53% |
| CYP2C9 inhibition | - | 0.7848 | 78.48% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | + | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7698 | 76.98% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5931 | 59.31% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.6885 | 68.85% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | + | 0.6672 | 66.72% |
| Aromatase binding | + | 0.6995 | 69.95% |
| PPAR gamma | + | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5469 | 54.69% |
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 | 99.83% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.65% | 90.20% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.81% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.59% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.14% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 97.08% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.70% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.67% | 97.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.34% | 92.29% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.24% | 95.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.79% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.63% | 95.50% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 92.33% | 99.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.76% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.56% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.06% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.54% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.23% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.93% | 97.21% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 88.45% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.16% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.05% | 95.89% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 88.03% | 88.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.88% | 82.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.42% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.87% | 90.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.86% | 97.88% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.70% | 91.38% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.52% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.28% | 98.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.98% | 94.62% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 84.28% | 93.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.91% | 99.15% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.21% | 88.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.09% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.95% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.32% | 88.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.00% | 87.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25078114 |
| LOTUS | LTS0159044 |
| wikiData | Q83031777 |