Ac-Aib-D-Pro-Aib-Ala-Aib-Ala-Gln-Aib-Val-Aib-Gly-Leu-Aib-Pro-Val-Aib-Aib-Gln-DL-Gln-Unk-Gly-ol
| Internal ID | b941e36e-f460-46ba-88eb-285c075a5101 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[5-amino-1-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| 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)N)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) | C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CNCCO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H]3CCCN3C(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C94H156N24O24/c1-49(2)45-60(74(130)112-94(24,25)86(142)117-42-29-33-61(117)75(131)107-67(50(3)4)77(133)115-92(20,21)84(140)116-91(18,19)82(138)106-58(36-39-64(96)122)72(128)105-57(35-38-63(95)121)71(127)102-56(47-98-41-44-119)46-55-31-27-26-28-32-55)103-66(124)48-99-79(135)87(10,11)114-78(134)68(51(5)6)108-83(139)90(16,17)111-73(129)59(37-40-65(97)123)104-69(125)52(7)100-80(136)88(12,13)110-70(126)53(8)101-81(137)89(14,15)113-76(132)62-34-30-43-118(62)85(141)93(22,23)109-54(9)120/h26-28,31-32,49-53,56-62,67-68,98,119H,29-30,33-48H2,1-25H3,(H2,95,121)(H2,96,122)(H2,97,123)(H,99,135)(H,100,136)(H,101,137)(H,102,127)(H,103,124)(H,104,125)(H,105,128)(H,106,138)(H,107,131)(H,108,139)(H,109,120)(H,110,126)(H,111,129)(H,112,130)(H,113,132)(H,114,134)(H,115,133)(H,116,140)/t52-,53-,56?,57?,58-,59-,60-,61-,62+,67-,68-/m0/s1 |
| InChI Key | CRWYZHLCSZFGGI-WIPSJCMQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C94H156N24O24 |
| Molecular Weight | 2006.40 g/mol |
| Exact Mass | 2006.17578678 g/mol |
| Topological Polar Surface Area (TPSA) | 726.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -5.35 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 56 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8366 | 83.66% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6243 | 62.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8928 | 89.28% |
| CYP3A4 substrate | + | 0.7460 | 74.60% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.7370 | 73.70% |
| CYP3A4 inhibition | + | 0.5380 | 53.80% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.6975 | 69.75% |
| CYP2D6 inhibition | - | 0.8328 | 83.28% |
| CYP1A2 inhibition | - | 0.9380 | 93.80% |
| CYP2C8 inhibition | + | 0.7446 | 74.46% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6243 | 62.43% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7939 | 79.39% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7140 | 71.40% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | - | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.7643 | 76.43% |
| Thyroid receptor binding | + | 0.7988 | 79.88% |
| Glucocorticoid receptor binding | + | 0.8534 | 85.34% |
| Aromatase binding | + | 0.8191 | 81.91% |
| PPAR gamma | + | 0.7984 | 79.84% |
| Honey bee toxicity | - | 0.7298 | 72.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3638 | 36.38% |
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 | 99.97% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.30% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.08% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.96% | 95.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.84% | 96.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.29% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.86% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.62% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.54% | 95.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.23% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.60% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.04% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.01% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.80% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.98% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.91% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.25% | 97.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.86% | 98.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.55% | 96.47% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.55% | 93.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 90.25% | 86.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.02% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 89.08% | 83.14% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 88.92% | 81.29% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.64% | 96.67% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.41% | 96.28% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.45% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.28% | 97.43% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 85.95% | 92.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.48% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.41% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.02% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.95% | 94.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.81% | 96.85% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.67% | 88.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.61% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.22% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.89% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.82% | 83.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.21% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.85% | 95.83% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.83% | 95.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.54% | 82.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.51% | 94.66% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.01% | 95.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.06% | 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 | 139586075 |
| LOTUS | LTS0062640 |
| wikiData | Q77498256 |