Ac-Aib-Asn-Leu-Aib-Pro-Ala-Val-Aib-Pro-D-Iva-Leu-Aib-Pro-Leu-ol
| Internal ID | 9bcffec6-f726-4309-b078-649bce917aa5 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H117N15O16/c1-21-68(20,60(96)74-44(33-38(6)7)54(90)78-66(16,17)62(98)82-29-23-26-47(82)56(92)71-42(35-84)31-36(2)3)80-57(93)48-27-24-30-83(48)63(99)67(18,19)79-58(94)50(39(8)9)75-51(87)40(10)70-55(91)46-25-22-28-81(46)61(97)65(14,15)77-53(89)43(32-37(4)5)72-52(88)45(34-49(69)86)73-59(95)64(12,13)76-41(11)85/h36-40,42-48,50,84H,21-35H2,1-20H3,(H2,69,86)(H,70,91)(H,71,92)(H,72,88)(H,73,95)(H,74,96)(H,75,87)(H,76,85)(H,77,89)(H,78,90)(H,79,94)(H,80,93)/t40-,42-,43-,44-,45-,46-,47-,48-,50-,68+/m0/s1 |
| InChI Key | IANOQZXYAHRQOG-PJXRBBCKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C68H117N15O16 |
| Molecular Weight | 1400.70 g/mol |
| Exact Mass | 1399.88027270 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6307 | 63.07% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9366 | 93.66% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8710 | 87.10% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6870 | 68.70% |
| CYP2C9 inhibition | - | 0.8665 | 86.65% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | - | 0.8821 | 88.21% |
| CYP2C8 inhibition | + | 0.5634 | 56.34% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6748 | 67.48% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5624 | 56.24% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5341 | 53.41% |
| Acute Oral Toxicity (c) | III | 0.6368 | 63.68% |
| Estrogen receptor binding | + | 0.5916 | 59.16% |
| Androgen receptor binding | + | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.7608 | 76.08% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | + | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.7867 | 78.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6671 | 66.71% |
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 | 99.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.25% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.16% | 96.61% |
| CHEMBL3468 | P55210 | Caspase-7 | 98.56% | 95.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.32% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.16% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.52% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.66% | 96.85% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.51% | 92.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.18% | 96.31% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.11% | 96.67% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.06% | 99.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.91% | 99.35% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.81% | 94.66% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.76% | 97.43% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.64% | 92.12% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.29% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.20% | 98.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.05% | 94.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.18% | 98.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.94% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.89% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.89% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.69% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.61% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.58% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.13% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.56% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.40% | 96.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.15% | 98.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.44% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.64% | 97.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.90% | 96.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.93% | 92.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.86% | 93.00% |
| CHEMBL1801 | P00747 | Plasminogen | 88.76% | 92.44% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.59% | 93.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.48% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.38% | 94.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.10% | 97.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.82% | 98.05% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.54% | 83.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.96% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.91% | 83.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.35% | 98.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.23% | 98.46% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.19% | 96.90% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.04% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.88% | 89.50% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.72% | 87.16% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.63% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.51% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.36% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.28% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.09% | 97.06% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.01% | 95.27% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.99% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.98% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.36% | 96.39% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.33% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.00% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.82% | 97.21% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.43% | 95.52% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.93% | 88.42% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.91% | 99.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.42% | 90.08% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.36% | 86.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.77% | 93.04% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.47% | 97.64% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.35% | 96.28% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.20% | 98.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.43% | 97.29% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 80.12% | 90.48% |
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 | 101925977 |
| LOTUS | LTS0059601 |
| wikiData | Q104390546 |