Allatostatin 1
| Internal ID | 47b65d39-2c05-4f30-b0c6-b2485e46e3be |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H94N18O16/c1-32(2)24-41(51(64)86)72-49(84)29-68-53(88)43(26-36-12-8-7-9-13-36)73-50(85)30-69-54(89)44(27-37-16-18-38(81)19-17-37)77-58(93)42(25-33(3)4)76-56(91)39(14-10-22-67-61(65)66)75-57(92)40(20-21-47(63)82)74-52(87)35(6)71-48(83)28-70-55(90)45(31-80)78-59(94)46-15-11-23-79(46)60(95)34(5)62/h7-9,12-13,16-19,32-35,39-46,80-81H,10-11,14-15,20-31,62H2,1-6H3,(H2,63,82)(H2,64,86)(H,68,88)(H,69,89)(H,70,90)(H,71,83)(H,72,84)(H,73,85)(H,74,87)(H,75,92)(H,76,91)(H,77,93)(H,78,94)(H4,65,66,67)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1 |
| InChI Key | SDAFHXYVWUEZIJ-LRHNFOCQSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C61H94N18O16 |
| Molecular Weight | 1335.50 g/mol |
| Exact Mass | 1334.70951898 g/mol |
| Topological Polar Surface Area (TPSA) | 557.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -6.35 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 40 |
| Allatostatin 1 |
| Ala-pro-ser-gly-ala-gln-arg-leu-tyr-gly-phe-gly-leu-NH2 |
| Allatostatin |
| Helicostatin |
| 110119-33-0 |
| Allatinhibin |
| Type A Allatostatin I |
| Allatohibin |
| Adpjhi |
| Allantostatin I |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8462 | 84.62% |
| Caco-2 | - | 0.8728 | 87.28% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5799 | 57.99% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8697 | 86.97% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7905 | 79.05% |
| CYP3A4 inhibition | - | 0.6039 | 60.39% |
| CYP2C9 inhibition | - | 0.8513 | 85.13% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.9128 | 91.28% |
| CYP2C8 inhibition | + | 0.6793 | 67.93% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7136 | 71.36% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5956 | 59.56% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8401 | 84.01% |
| Acute Oral Toxicity (c) | III | 0.6141 | 61.41% |
| Estrogen receptor binding | + | 0.5758 | 57.58% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.6827 | 68.27% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | + | 0.7679 | 76.79% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.7599 | 75.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8233 | 82.33% |
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% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.86% | 89.63% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.46% | 96.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.13% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.29% | 95.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.25% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.20% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.10% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.94% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.76% | 97.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.65% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.24% | 93.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.86% | 82.69% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.85% | 90.20% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.75% | 98.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.10% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.80% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.23% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.16% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.06% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.60% | 96.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.42% | 99.17% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.42% | 96.67% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.68% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.68% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.53% | 97.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.48% | 98.24% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.41% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.55% | 98.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.13% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.90% | 91.19% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.66% | 98.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 91.28% | 83.14% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 91.25% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.15% | 96.47% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.95% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.31% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.91% | 93.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.09% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.59% | 89.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.94% | 95.52% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.48% | 99.17% |
| CHEMBL204 | P00734 | Thrombin | 85.36% | 96.01% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.16% | 88.42% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.99% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.74% | 98.05% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.38% | 97.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.54% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.41% | 96.25% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.31% | 82.86% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.04% | 82.38% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 80.88% | 90.95% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.32% | 82.50% |
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 | 3083007 |
| LOTUS | LTS0103755 |
| wikiData | Q83020932 |