H-Pyr-Gln-Asp-Tyr(SO3H)-Gly-Thr-Gly-Trp-Met-Asp-Phe-NH2
| Internal ID | 652ba96b-3ddb-4a0c-88f8-57f79e785f44 |
| 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-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H76N14O22S2/c1-30(75)51(74-48(79)29-64-53(85)41(23-32-12-14-34(15-13-32)96-98(93,94)95)71-59(91)44(26-50(82)83)72-55(87)38(16-18-45(61)76)68-54(86)37-17-19-46(77)66-37)60(92)65-28-47(78)67-42(24-33-27-63-36-11-7-6-10-35(33)36)57(89)69-39(20-21-97-2)56(88)73-43(25-49(80)81)58(90)70-40(52(62)84)22-31-8-4-3-5-9-31/h3-15,27,30,37-44,51,63,75H,16-26,28-29H2,1-2H3,(H2,61,76)(H2,62,84)(H,64,85)(H,65,92)(H,66,77)(H,67,78)(H,68,86)(H,69,89)(H,70,90)(H,71,91)(H,72,87)(H,73,88)(H,74,79)(H,80,81)(H,82,83)(H,93,94,95)/t30-,37+,38+,39+,40+,41+,42+,43+,44+,51+/m1/s1 |
| InChI Key | BGNOQJUWVZTAOQ-LTEIEDTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H76N14O22S2 |
| Molecular Weight | 1409.50 g/mol |
| Exact Mass | 1408.47000245 g/mol |
| Topological Polar Surface Area (TPSA) | 614.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -5.40 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 40 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8134 | 81.34% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3696 | 36.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8471 | 84.71% |
| CYP3A4 substrate | + | 0.7490 | 74.90% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.9364 | 93.64% |
| CYP2C9 inhibition | - | 0.7725 | 77.25% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.8592 | 85.92% |
| CYP1A2 inhibition | - | 0.7836 | 78.36% |
| CYP2C8 inhibition | + | 0.7611 | 76.11% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6065 | 60.65% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7112 | 71.12% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.5721 | 57.21% |
| Estrogen receptor binding | + | 0.5788 | 57.88% |
| Androgen receptor binding | + | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.7534 | 75.34% |
| Glucocorticoid receptor binding | + | 0.7749 | 77.49% |
| Aromatase binding | + | 0.7780 | 77.80% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.6554 | 65.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7860 | 78.60% |
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 | 99.81% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.90% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.48% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.47% | 90.20% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.11% | 95.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.64% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.38% | 90.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.25% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.28% | 97.14% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 95.25% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.78% | 88.42% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.71% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.44% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.29% | 88.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.16% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.91% | 98.75% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.71% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.26% | 96.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 93.03% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.37% | 98.33% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 91.13% | 99.52% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.76% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.53% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.47% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.14% | 96.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.59% | 96.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.21% | 92.67% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.50% | 82.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.27% | 98.59% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.23% | 96.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.56% | 91.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.27% | 95.83% |
| CHEMBL3663 | P62993 | Growth factor receptor-bound protein 2 | 84.89% | 90.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.88% | 95.52% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 84.85% | 98.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.61% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.97% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.89% | 96.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.57% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.48% | 82.86% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.10% | 95.48% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.74% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.31% | 94.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.79% | 94.45% |
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 | 101008411 |
| LOTUS | LTS0269679 |
| wikiData | Q104935644 |