octanoyl-Aib-Gly-Val-Aib-Gly-Gly-Val-Aib-Gly-Ile-Leu-ol
| Internal ID | db29ec4d-059f-4642-ad2b-f5e8aa3aee0a |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[1-[[2-[[(2S)-1-[[1-[[2-[[2-[[(2S)-1-[[1-[[2-[[(2S,3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide |
| SMILES (Canonical) | CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(CC(C)C)CO |
| SMILES (Isomeric) | CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)CO |
| InChI | InChI=1S/C50H91N11O12/c1-16-18-19-20-21-22-34(63)59-48(10,11)45(71)53-26-37(66)57-40(31(7)8)44(70)60-49(12,13)46(72)52-24-35(64)51-25-36(65)56-39(30(5)6)43(69)61-50(14,15)47(73)54-27-38(67)58-41(32(9)17-2)42(68)55-33(28-62)23-29(3)4/h29-33,39-41,62H,16-28H2,1-15H3,(H,51,64)(H,52,72)(H,53,71)(H,54,73)(H,55,68)(H,56,65)(H,57,66)(H,58,67)(H,59,63)(H,60,70)(H,61,69)/t32-,33-,39-,40-,41-/m0/s1 |
| InChI Key | XOQYSZXRJXOERD-LTFIPCCVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H91N11O12 |
| Molecular Weight | 1038.30 g/mol |
| Exact Mass | 1037.68486738 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8837 | 88.37% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6027 | 60.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.7879 | 78.79% |
| CYP3A4 substrate | + | 0.6290 | 62.90% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | - | 0.6099 | 60.99% |
| CYP2C9 inhibition | - | 0.9026 | 90.26% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.6502 | 65.02% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.8408 | 84.08% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3620 | 36.20% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5566 | 55.66% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6328 | 63.28% |
| Acute Oral Toxicity (c) | III | 0.7142 | 71.42% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.6724 | 67.24% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.6234 | 62.34% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | + | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.9073 | 90.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6788 | 67.88% |
| Fish aquatic toxicity | + | 0.6991 | 69.91% |
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 | 99.81% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.93% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.97% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.14% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.12% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.32% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.67% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.46% | 92.86% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 94.18% | 85.40% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.00% | 89.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.86% | 94.66% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.83% | 96.67% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 92.82% | 86.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.25% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.90% | 95.71% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 91.74% | 93.85% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.46% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.37% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.36% | 97.79% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.19% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.00% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.73% | 92.88% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.58% | 97.29% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.41% | 97.06% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.10% | 85.94% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.79% | 94.45% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.64% | 97.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.46% | 94.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.43% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.43% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.83% | 96.47% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.63% | 87.16% |
| CHEMBL3468 | P55210 | Caspase-7 | 87.62% | 95.68% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.51% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.27% | 100.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.62% | 94.05% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.08% | 87.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.92% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.91% | 99.35% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.29% | 94.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.26% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.15% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.10% | 98.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.35% | 90.24% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.57% | 97.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.47% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.17% | 91.81% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 81.88% | 99.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.35% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.86% | 91.11% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 80.86% | 98.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.81% | 94.73% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.67% | 96.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.04% | 98.75% |
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 | 101638873 |
| LOTUS | LTS0249871 |
| wikiData | Q105337872 |