H-Pyr-Ala-Asp-Pro-Asn-Ala-Phe-Tyr-Gly-Leu-Met-NH2
| Internal ID | e521fc5e-1381-4d01-ac1b-f8b3515b05b9 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H77N13O16S/c1-28(2)22-36(52(81)63-34(46(57)75)19-21-85-5)62-44(72)27-58-49(78)37(24-32-13-15-33(69)16-14-32)65-53(82)38(23-31-10-7-6-8-11-31)64-47(76)29(3)60-51(80)39(25-42(56)70)66-54(83)41-12-9-20-68(41)55(84)40(26-45(73)74)67-48(77)30(4)59-50(79)35-17-18-43(71)61-35/h6-8,10-11,13-16,28-30,34-41,69H,9,12,17-27H2,1-5H3,(H2,56,70)(H2,57,75)(H,58,78)(H,59,79)(H,60,80)(H,61,71)(H,62,72)(H,63,81)(H,64,76)(H,65,82)(H,66,83)(H,67,77)(H,73,74)/t29-,30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1 |
| InChI Key | HRAACOKBZHCXOF-KJCFDAGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H77N13O16S |
| Molecular Weight | 1208.30 g/mol |
| Exact Mass | 1207.53319459 g/mol |
| Topological Polar Surface Area (TPSA) | 480.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -3.88 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6370 | 63.70% |
| Caco-2 | - | 0.8702 | 87.02% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4648 | 46.48% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.8772 | 87.72% |
| CYP3A4 substrate | + | 0.7456 | 74.56% |
| CYP2C9 substrate | + | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.9491 | 94.91% |
| CYP2C8 inhibition | + | 0.7344 | 73.44% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8771 | 87.71% |
| Acute Oral Toxicity (c) | III | 0.5117 | 51.17% |
| Estrogen receptor binding | + | 0.6860 | 68.60% |
| Androgen receptor binding | + | 0.6368 | 63.68% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.6977 | 69.77% |
| Aromatase binding | + | 0.7088 | 70.88% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.7044 | 70.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 | 99.99% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.89% | 89.63% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.38% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.60% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.47% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.26% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.85% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.50% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.49% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.74% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.32% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.18% | 98.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.15% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.05% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.91% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.47% | 95.38% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.30% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.98% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.31% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.22% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.12% | 91.81% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.64% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.62% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.00% | 98.10% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.87% | 96.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.66% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.99% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.89% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.30% | 98.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.69% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.61% | 93.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.43% | 96.85% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.11% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.82% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.54% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.73% | 96.47% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.58% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.91% | 94.66% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.01% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.32% | 85.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 85.16% | 99.52% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 85.07% | 82.50% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.95% | 92.80% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 84.72% | 93.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.34% | 88.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.59% | 88.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.16% | 99.15% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 82.14% | 98.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.19% | 83.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.75% | 95.00% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.50% | 92.50% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 80.25% | 99.77% |
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 | 10351368 |
| LOTUS | LTS0062970 |
| wikiData | Q105032533 |