cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-hLeu-DL-xiIle-DL-Orn]
| Internal ID | 574612b8-c564-4fab-9d9a-7fa32e3c7665 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[17-(3-aminopropyl)-14-butan-2-yl-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58ClN9O8/c1-7-20(6)29-37(55)43-25(9-8-14-40)33(51)48-30(31(49)32(41)50)38(56)45-27(15-21-17-42-24-13-11-22(39)16-23(21)24)35(53)46-28(19(4)5)36(54)44-26(34(52)47-29)12-10-18(2)3/h11,13,16-20,25-31,42,49H,7-10,12,14-15,40H2,1-6H3,(H2,41,50)(H,43,55)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,51) |
| InChI Key | BEHXRGQIVXRKLZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H58ClN9O8 |
| Molecular Weight | 804.40 g/mol |
| Exact Mass | 803.4096875 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-hLeu-DL-xiIle-DL-Orn]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asn3-oh-dl-trp5-cl-dl-val-dl-hleu-dl-xiile-dl-orn.jpg "2D Structure of cyclo[DL-Asn(3-OH)-DL-Trp(5-Cl)-DL-Val-DL-hLeu-DL-xiIle-DL-Orn]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.8750 | 87.50% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3774 | 37.74% |
| OATP2B1 inhibitior | + | 0.5516 | 55.16% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.8823 | 88.23% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9577 | 95.77% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.8299 | 82.99% |
| CYP3A4 substrate | + | 0.6946 | 69.46% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.7044 | 70.44% |
| CYP2C9 inhibition | - | 0.7852 | 78.52% |
| CYP2C19 inhibition | - | 0.7421 | 74.21% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.7649 | 76.49% |
| CYP2C8 inhibition | + | 0.5390 | 53.90% |
| CYP inhibitory promiscuity | - | 0.7918 | 79.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.7668 | 76.68% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3868 | 38.68% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8202 | 82.02% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | + | 0.6523 | 65.23% |
| PPAR gamma | + | 0.7923 | 79.23% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5452 | 54.52% |
| Fish aquatic toxicity | + | 0.7413 | 74.13% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.88% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.85% | 83.82% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.29% | 95.56% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 93.57% | 99.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 93.38% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.18% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.00% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.67% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.41% | 89.62% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.00% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.98% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.45% | 98.59% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.48% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.45% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.18% | 96.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.99% | 96.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.98% | 91.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.65% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.59% | 96.47% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.49% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.08% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.41% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.20% | 82.86% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.14% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.07% | 97.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.81% | 85.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.32% | 90.24% |
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.
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| There are no matching plants. |
| PubChem | 162882203 |
| LOTUS | LTS0070649 |
| wikiData | Q103816678 |