H-Asn-Gln-Tyr-Val(3,4-dehydro)-Orn-Leu-D-Phe-Pro-Phe-D-Phe-al
| Internal ID | 2e88822e-7573-4e17-a0ca-d08d40278044 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H87N13O13/c1-39(2)32-50(62(88)77-53(36-43-20-12-7-13-21-43)66(92)79-31-15-23-54(79)64(90)76-51(34-42-18-10-6-11-19-42)61(87)71-45(38-80)33-41-16-8-5-9-17-41)74-59(85)48(22-14-30-67)73-65(91)57(40(3)4)78-63(89)52(35-44-24-26-46(81)27-25-44)75-60(86)49(28-29-55(69)82)72-58(84)47(68)37-56(70)83/h5-13,16-21,24-27,38-39,45,47-54,57,81H,3,14-15,22-23,28-37,67-68H2,1-2,4H3,(H2,69,82)(H2,70,83)(H,71,87)(H,72,84)(H,73,91)(H,74,85)(H,75,86)(H,76,90)(H,77,88)(H,78,89)/t45-,47+,48+,49+,50+,51+,52+,53-,54+,57+/m1/s1 |
| InChI Key | RNYCIGPDZRCZCZ-RGCPQTOTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C66H87N13O13 |
| Molecular Weight | 1270.50 g/mol |
| Exact Mass | 1269.65462988 g/mol |
| Topological Polar Surface Area (TPSA) | 429.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8820 | 88.20% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9072 | 90.72% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.9607 | 96.07% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8972 | 89.72% |
| CYP3A4 substrate | + | 0.7395 | 73.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7893 | 78.93% |
| CYP3A4 inhibition | - | 0.7621 | 76.21% |
| CYP2C9 inhibition | - | 0.8047 | 80.47% |
| CYP2C19 inhibition | - | 0.6856 | 68.56% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.9321 | 93.21% |
| CYP2C8 inhibition | + | 0.7068 | 70.68% |
| CYP inhibitory promiscuity | - | 0.8439 | 84.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5914 | 59.14% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7042 | 70.42% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5111 | 51.11% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5819 | 58.19% |
| Acute Oral Toxicity (c) | III | 0.5844 | 58.44% |
| Estrogen receptor binding | + | 0.6694 | 66.94% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.6319 | 63.19% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.7483 | 74.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.91% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.19% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.72% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.71% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.21% | 98.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.92% | 90.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.71% | 93.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.15% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.08% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.07% | 97.64% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.92% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.74% | 98.24% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.26% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.50% | 91.19% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.19% | 97.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.04% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.76% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.35% | 100.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 93.22% | 83.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.01% | 93.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.19% | 96.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.43% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.30% | 98.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.91% | 85.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 88.84% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.74% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.70% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.30% | 90.24% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.15% | 99.35% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.60% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.08% | 97.21% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.86% | 95.52% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 84.82% | 98.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.74% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.21% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.04% | 93.18% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.86% | 95.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.76% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.33% | 97.43% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.15% | 98.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.39% | 95.00% |
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 | 16131441 |
| LOTUS | LTS0253091 |
| wikiData | Q105241919 |