Ac-Aib-Asn-Leu-Aib-Pro-Ser-Ile-Aib-Pro-Aib-Leu-Aib-Pro-Leu-ol
| Internal ID | 637f15cf-5aa0-463e-8fb5-073cea6e9e40 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-3-hydroxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[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-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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/C68H117N15O17/c1-20-39(8)50(75-52(89)45(35-85)72-56(93)47-25-22-28-82(47)62(99)66(14,15)77-53(90)42(31-37(4)5)71-51(88)44(33-49(69)87)74-59(96)64(10,11)76-40(9)86)58(95)80-68(18,19)63(100)83-29-23-26-48(83)57(94)79-65(12,13)60(97)73-43(32-38(6)7)54(91)78-67(16,17)61(98)81-27-21-24-46(81)55(92)70-41(34-84)30-36(2)3/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,92)(H,71,88)(H,72,93)(H,73,97)(H,74,96)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,94)(H,80,95)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,50-/m0/s1 |
| InChI Key | QFPNTJDSVSOFLU-UXALKTFASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C68H117N15O17 |
| Molecular Weight | 1416.70 g/mol |
| Exact Mass | 1415.87518732 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -1.59 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6510 | 65.10% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8553 | 85.53% |
| CYP3A4 substrate | + | 0.7117 | 71.17% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7263 | 72.63% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.8820 | 88.20% |
| CYP2C8 inhibition | + | 0.5470 | 54.70% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6822 | 68.22% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4788 | 47.88% |
| Acute Oral Toxicity (c) | III | 0.6460 | 64.60% |
| Estrogen receptor binding | + | 0.5637 | 56.37% |
| Androgen receptor binding | + | 0.7517 | 75.17% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7817 | 78.17% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.8188 | 81.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6884 | 68.84% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.85% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.68% | 98.95% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 98.84% | 97.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.40% | 98.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 98.02% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.78% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.53% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.34% | 94.66% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.09% | 96.85% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.62% | 96.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.27% | 96.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.27% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.81% | 98.10% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.78% | 92.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 95.75% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.67% | 91.19% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.23% | 99.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.16% | 95.38% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.84% | 97.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.78% | 98.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.61% | 97.21% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.44% | 96.03% |
| CHEMBL3468 | P55210 | Caspase-7 | 94.28% | 95.68% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.72% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.37% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.17% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.08% | 97.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.08% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.07% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.77% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.48% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.10% | 95.52% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.23% | 97.47% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 88.75% | 94.36% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.53% | 88.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.20% | 94.33% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.73% | 83.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.61% | 83.10% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.17% | 86.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.60% | 99.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.31% | 98.05% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 84.91% | 93.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.88% | 95.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.86% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.75% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.71% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.55% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.31% | 97.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.24% | 90.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.69% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.64% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.44% | 93.04% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.92% | 87.16% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.92% | 95.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.91% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.91% | 90.71% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.77% | 95.27% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.77% | 96.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.71% | 98.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.46% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.26% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.15% | 91.81% |
| CHEMBL3691 | Q13822 | Autotaxin | 81.68% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.56% | 96.21% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.16% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.05% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.94% | 95.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.75% | 94.05% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.38% | 92.26% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.33% | 94.45% |
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 | 10034462 |
| LOTUS | LTS0199026 |
| wikiData | Q104390532 |