Unk-Gly-Ala-Dap(1)-Nva-Ile-Unk-D-Cys(O3H)-(1)
| Internal ID | 839f1c84-46df-4c48-8f9d-a501b155ef12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [(2R,6S,9S,12S,16S,19E)-6-[(2S)-butan-2-yl]-12-[[(2S)-2-[[2-[(2,5-dihydroxybenzoyl)amino]acetyl]amino]propanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4,5,8,11,15,18-hexaoxo-9-propyl-23-thia-3,7,10,14,17,24-hexazabicyclo[19.2.1]tetracosa-1(24),19,21-trien-16-yl]methanesulfonic acid |
| SMILES (Canonical) | CCCC1C(=O)NC(C(=O)C(=O)NC(C2=NC(=CS2)C=CC(=O)NC(C(=O)NCC(C(=O)N1)NC(=O)C(C)NC(=O)CNC(=O)C3=C(C=CC(=C3)O)O)CS(=O)(=O)O)CC4=CC=C(C=C4)O)C(C)CC |
| SMILES (Isomeric) | CCC[C@H]1C(=O)N[C@H](C(=O)C(=O)N[C@@H](C2=NC(=CS2)/C=C/C(=O)N[C@@H](C(=O)NC[C@@H](C(=O)N1)NC(=O)[C@H](C)NC(=O)CNC(=O)C3=C(C=CC(=C3)O)O)CS(=O)(=O)O)CC4=CC=C(C=C4)O)[C@@H](C)CC |
| InChI | InChI=1S/C44H55N9O15S2/c1-5-7-29-41(63)53-36(22(3)6-2)37(59)43(65)51-30(16-24-8-11-26(54)12-9-24)44-48-25(20-69-44)10-15-34(57)49-32(21-70(66,67)68)40(62)45-18-31(42(64)50-29)52-38(60)23(4)47-35(58)19-46-39(61)28-17-27(55)13-14-33(28)56/h8-15,17,20,22-23,29-32,36,54-56H,5-7,16,18-19,21H2,1-4H3,(H,45,62)(H,46,61)(H,47,58)(H,49,57)(H,50,64)(H,51,65)(H,52,60)(H,53,63)(H,66,67,68)/b15-10+/t22-,23-,29-,30+,31-,32+,36-/m0/s1 |
| InChI Key | BZQKMKJLDNHTCF-IIVPJBOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H55N9O15S2 |
| Molecular Weight | 1014.10 g/mol |
| Exact Mass | 1013.32590443 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7169 | 71.69% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3263 | 32.63% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9557 | 95.57% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.8758 | 87.58% |
| CYP3A4 substrate | + | 0.7269 | 72.69% |
| CYP2C9 substrate | - | 0.5974 | 59.74% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.5694 | 56.94% |
| CYP2C9 inhibition | - | 0.7014 | 70.14% |
| CYP2C19 inhibition | - | 0.6850 | 68.50% |
| CYP2D6 inhibition | - | 0.8486 | 84.86% |
| CYP1A2 inhibition | - | 0.7537 | 75.37% |
| CYP2C8 inhibition | + | 0.8032 | 80.32% |
| CYP inhibitory promiscuity | - | 0.6989 | 69.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | + | 0.5030 | 50.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6445 | 64.45% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.7715 | 77.15% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | + | 0.5668 | 56.68% |
| PPAR gamma | + | 0.7540 | 75.40% |
| Honey bee toxicity | - | 0.6923 | 69.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.88% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.99% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.50% | 83.82% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.28% | 99.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.10% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 96.00% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.79% | 98.59% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 95.58% | 96.69% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.11% | 96.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.45% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.06% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.05% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.36% | 98.75% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 89.26% | 94.55% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.54% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.19% | 90.93% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.17% | 95.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.71% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.48% | 98.05% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.19% | 90.20% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.84% | 90.48% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.80% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.77% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.26% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.24% | 97.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.76% | 89.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.60% | 82.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.00% | 95.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.10% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.96% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.95% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.06% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.92% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.57% | 87.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.34% | 89.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.23% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.18% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10606045 |
| LOTUS | LTS0108734 |
| wikiData | Q104950629 |