Ac-Aib-DL-Pro-Aib-DL-Ala-Aib-DL-Ala-DL-Gln-Aib-DL-Val-Aib-Gly-DL-Leu-Aib-DL-Pro-DL-Val-Aib-Aib-DL-Glu-DL-Gln-Unk-Gly-ol
| Internal ID | b74f6482-c2b2-4050-99c1-21636eeb87d1 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 4-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[5-amino-1-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CNCCO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CNCCO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124) |
| InChI Key | KYDAQHIPEIKSPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C94H155N23O25 |
| Molecular Weight | 2007.40 g/mol |
| Exact Mass | 2007.15980236 g/mol |
| Topological Polar Surface Area (TPSA) | 720.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -4.76 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 56 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7134 | 71.34% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6248 | 62.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8889 | 88.89% |
| CYP3A4 substrate | + | 0.7484 | 74.84% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.5854 | 58.54% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.6574 | 65.74% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | + | 0.7559 | 75.59% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | - | 0.6087 | 60.87% |
| Androgen receptor binding | + | 0.7649 | 76.49% |
| Thyroid receptor binding | + | 0.8000 | 80.00% |
| Glucocorticoid receptor binding | + | 0.8547 | 85.47% |
| Aromatase binding | + | 0.8217 | 82.17% |
| PPAR gamma | + | 0.7985 | 79.85% |
| Honey bee toxicity | - | 0.7233 | 72.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7553 | 75.53% |
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 | 99.98% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.11% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.01% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.49% | 95.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.84% | 96.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.33% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.21% | 95.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.90% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.70% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.07% | 98.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.56% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.49% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.30% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.04% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.98% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.50% | 98.94% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.36% | 96.85% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.57% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.35% | 93.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.95% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.74% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 90.25% | 86.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.82% | 96.67% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 88.73% | 97.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.87% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.68% | 94.66% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.18% | 96.28% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.17% | 88.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.60% | 82.69% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.50% | 81.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.37% | 96.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.80% | 83.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.48% | 95.89% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 85.42% | 92.80% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.26% | 82.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.16% | 94.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.94% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.82% | 95.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 83.45% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.85% | 95.83% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.39% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.77% | 96.90% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 81.55% | 99.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.01% | 95.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.69% | 96.67% |
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 | 162943271 |
| LOTUS | LTS0004212 |
| wikiData | Q104170697 |