cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-Leu-DL-Val-DL-Orn]
| Internal ID | 3109bae1-96c0-4374-a5c2-ae73140d15f9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8,14-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC2=CNC3=C2C=C(C=C3)Cl)C(C(=O)N)O)CCCN)C(C)C |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC2=CNC3=C2C=C(C=C3)Cl)C(C(=O)N)O)CCCN)C(C)C |
| InChI | InChI=1S/C36H54ClN9O8/c1-16(2)12-24-32(50)44-26(17(3)4)34(52)41-23(8-7-11-38)31(49)46-28(29(47)30(39)48)36(54)43-25(33(51)45-27(18(5)6)35(53)42-24)13-19-15-40-22-10-9-20(37)14-21(19)22/h9-10,14-18,23-29,40,47H,7-8,11-13,38H2,1-6H3,(H2,39,48)(H,41,52)(H,42,53)(H,43,54)(H,44,50)(H,45,51)(H,46,49) |
| InChI Key | LTKBOWGNSBCMCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54ClN9O8 |
| Molecular Weight | 776.30 g/mol |
| Exact Mass | 775.3783874 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-Leu-DL-Val-DL-Orn]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asn3-oh-dl-trp5-cl-dl-val-dl-leu-dl-val-dl-orn.jpg "2D Structure of cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-Leu-DL-Val-DL-Orn]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9425 | 94.25% |
| Caco-2 | - | 0.8812 | 88.12% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4081 | 40.81% |
| OATP2B1 inhibitior | + | 0.5522 | 55.22% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.8823 | 88.23% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | + | 0.7286 | 72.86% |
| P-glycoprotein substrate | + | 0.8141 | 81.41% |
| CYP3A4 substrate | + | 0.6720 | 67.20% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.7451 | 74.51% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.7828 | 78.28% |
| CYP2C8 inhibition | + | 0.4915 | 49.15% |
| CYP inhibitory promiscuity | - | 0.7752 | 77.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4095 | 40.95% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7821 | 78.21% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | + | 0.7853 | 78.53% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | + | 0.5812 | 58.12% |
| Glucocorticoid receptor binding | + | 0.6063 | 60.63% |
| Aromatase binding | + | 0.6468 | 64.68% |
| PPAR gamma | + | 0.7853 | 78.53% |
| Honey bee toxicity | - | 0.8462 | 84.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | - | 0.4891 | 48.91% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.26% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 94.74% | 93.18% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.07% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.94% | 97.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.89% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.63% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.39% | 92.88% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 90.94% | 99.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.64% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.21% | 92.62% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.88% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.53% | 85.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 88.18% | 96.06% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.63% | 98.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.52% | 86.92% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.36% | 92.32% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.43% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.94% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.01% | 80.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.77% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.54% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.50% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.18% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.64% | 82.86% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.64% | 90.24% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.63% | 96.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.42% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.94% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.85% | 88.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.23% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814264 |
| LOTUS | LTS0006192 |
| wikiData | Q104171303 |