H-Orn(CH(NH2)2)(CH(NH2)2)-His-Phe-Trp-D-Pro-D-aIle-Pyr-OH
| Internal ID | bc9af378-cc7d-405a-88b4-d2a3e0b3f6eb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-1-[(2R,3S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N1C(CCC1=O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCCNC(N)N)N |
| SMILES (Isomeric) | CC[C@H](C)[C@H](C(=O)N1[C@@H](CCC1=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCCNC(N)N)N |
| InChI | InChI=1S/C48H65N13O9/c1-3-27(2)40(46(68)61-38(47(69)70)17-18-39(61)62)59-44(66)37-16-10-20-60(37)45(67)36(22-29-24-54-33-15-8-7-13-31(29)33)58-42(64)34(21-28-11-5-4-6-12-28)57-43(65)35(23-30-25-52-26-55-30)56-41(63)32(49)14-9-19-53-48(50)51/h4-8,11-13,15,24-27,32,34-38,40,48,53-54H,3,9-10,14,16-23,49-51H2,1-2H3,(H,52,55)(H,56,63)(H,57,65)(H,58,64)(H,59,66)(H,69,70)/t27-,32-,34-,35-,36-,37+,38-,40+/m0/s1 |
| InChI Key | VVJGAAGRCBZLLL-RSGPXGARSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H65N13O9 |
| Molecular Weight | 968.10 g/mol |
| Exact Mass | 967.50282070 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9185 | 91.85% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4393 | 43.93% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8284 | 82.84% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.7494 | 74.94% |
| P-glycoprotein substrate | + | 0.8483 | 84.83% |
| CYP3A4 substrate | + | 0.7423 | 74.23% |
| CYP2C9 substrate | - | 0.6137 | 61.37% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.8134 | 81.34% |
| CYP2C9 inhibition | - | 0.7745 | 77.45% |
| CYP2C19 inhibition | - | 0.8127 | 81.27% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8673 | 86.73% |
| CYP2C8 inhibition | + | 0.7364 | 73.64% |
| CYP inhibitory promiscuity | - | 0.9110 | 91.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6038 | 60.38% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9029 | 90.29% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3645 | 36.45% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9116 | 91.16% |
| Acute Oral Toxicity (c) | III | 0.5767 | 57.67% |
| Estrogen receptor binding | + | 0.7940 | 79.40% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.6256 | 62.56% |
| Glucocorticoid receptor binding | + | 0.5595 | 55.95% |
| Aromatase binding | + | 0.6342 | 63.42% |
| PPAR gamma | + | 0.7325 | 73.25% |
| Honey bee toxicity | - | 0.7437 | 74.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8557 | 85.57% |
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 | 99.85% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.79% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.71% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.11% | 91.81% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.06% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.87% | 90.20% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 97.38% | 95.52% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.29% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.39% | 96.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.27% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.16% | 98.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.04% | 95.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.78% | 98.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.68% | 88.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.20% | 96.31% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 94.03% | 99.52% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.68% | 88.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.25% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.97% | 90.17% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 91.55% | 92.22% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.23% | 90.08% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 90.82% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.71% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.23% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.95% | 93.03% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.80% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.11% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 86.47% | 99.23% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.05% | 96.85% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.53% | 85.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.51% | 96.90% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.29% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.28% | 95.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.26% | 98.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.25% | 95.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.74% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.59% | 92.98% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.25% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.14% | 92.12% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.10% | 96.25% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.09% | 87.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.88% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.05% | 93.39% |
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 | 163187100 |
| LOTUS | LTS0169987 |
| wikiData | Q105297691 |