H-DL-Lys-DL-Pro-DL-Val-DL-Asn-DL-xiThr-DL-Phe-DL-Val-DL-Ala(Unk)-DL-Glu-DL-Ser-DL-Leu-DL-Ala-DL-Asp-DL-Val-DL-Gln-DL-Ala-DL-Val-DL-Cys-DL-Ser-DL-Gln-DL-Lys-OH
| Internal ID | 52d8cb4e-bddb-4fe6-a894-b9c50959bf6c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 6-amino-2-[[5-amino-2-[[2-[[2-[[2-[2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC1C=NC=N1)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CCCCN)N |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC1C=NC=N1)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CCCCN)N |
| InChI | InChI=1S/C100H162N28O32S/c1-46(2)36-61(85(144)110-51(11)80(139)115-65(40-74(137)138)89(148)125-76(48(5)6)94(153)113-57(27-30-70(104)132)82(141)109-52(12)81(140)123-75(47(3)4)97(156)122-68(44-161)92(151)121-66(42-129)90(149)112-58(28-31-71(105)133)83(142)114-60(100(159)160)25-18-20-34-102)116-91(150)67(43-130)120-84(143)59(29-32-73(135)136)111-86(145)63(38-55-41-107-45-108-55)118-95(154)77(49(7)8)124-87(146)62(37-54-22-15-14-16-23-54)117-98(157)79(53(13)131)127-88(147)64(39-72(106)134)119-96(155)78(50(9)10)126-93(152)69-26-21-35-128(69)99(158)56(103)24-17-19-33-101/h14-16,22-23,41,45-53,55-69,75-79,129-131,161H,17-21,24-40,42-44,101-103H2,1-13H3,(H2,104,132)(H2,105,133)(H2,106,134)(H,109,141)(H,110,144)(H,111,145)(H,112,149)(H,113,153)(H,114,142)(H,115,139)(H,116,150)(H,117,157)(H,118,154)(H,119,155)(H,120,143)(H,121,151)(H,122,156)(H,123,140)(H,124,146)(H,125,148)(H,126,152)(H,127,147)(H,135,136)(H,137,138)(H,159,160) |
| InChI Key | GELHJSZTSGVPPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C100H162N28O32S |
| Molecular Weight | 2300.60 g/mol |
| Exact Mass | 2300.1664211 g/mol |
| Topological Polar Surface Area (TPSA) | 979.00 Ų |
| XlogP | -14.80 |
| Atomic LogP (AlogP) | -11.28 |
| H-Bond Acceptor | 35 |
| H-Bond Donor | 32 |
| Rotatable Bonds | 75 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6186 | 61.86% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5002 | 50.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8385 | 83.85% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9554 | 95.54% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8693 | 86.93% |
| CYP3A4 substrate | + | 0.7517 | 75.17% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.8911 | 89.11% |
| CYP2C19 inhibition | - | 0.7909 | 79.09% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.8762 | 87.62% |
| CYP2C8 inhibition | + | 0.7715 | 77.15% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7060 | 70.60% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5008 | 50.08% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6691 | 66.91% |
| Acute Oral Toxicity (c) | III | 0.5755 | 57.55% |
| Estrogen receptor binding | - | 0.6090 | 60.90% |
| Androgen receptor binding | + | 0.7397 | 73.97% |
| Thyroid receptor binding | + | 0.8229 | 82.29% |
| Glucocorticoid receptor binding | + | 0.8556 | 85.56% |
| Aromatase binding | + | 0.8288 | 82.88% |
| PPAR gamma | + | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.6921 | 69.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6991 | 69.91% |
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 | 99.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.92% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.84% | 98.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.59% | 96.85% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.55% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.32% | 97.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.28% | 88.42% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.26% | 90.20% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.14% | 95.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.03% | 98.10% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.01% | 98.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.73% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.64% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.01% | 93.10% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.64% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.47% | 99.17% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.33% | 99.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.00% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.66% | 97.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.32% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.99% | 96.47% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.93% | 95.52% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.81% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.57% | 98.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.02% | 96.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.71% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.37% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.34% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.32% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.25% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.67% | 95.68% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.33% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.99% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.71% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.35% | 91.81% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.09% | 93.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.04% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.82% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.75% | 97.21% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.56% | 97.86% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.41% | 92.80% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.32% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.17% | 97.06% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.01% | 98.05% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 86.67% | 98.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.78% | 85.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 85.65% | 97.43% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.71% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 84.67% | 97.50% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.11% | 83.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.34% | 94.45% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 82.86% | 90.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.68% | 91.19% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.26% | 93.18% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.39% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.17% | 95.38% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 81.03% | 97.35% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.00% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.85% | 82.38% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.40% | 94.64% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163050730 |
| LOTUS | LTS0232143 |
| wikiData | Q105007213 |