cyclo[DL-Ala-DL-Leu(3-OH)-DL-Gln-DL-N(Me)xiIle-DL-Asn-DL-xiThr-DL-Pro-DL-Leu-DL-xiThr-bAla(3-heptyl)-DL-Val-DL-Leu(3-OH)]
| Internal ID | a6b14236-40d6-48bd-9aa4-e38b50fdc610 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[6-(2-amino-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H114N14O18/c1-16-18-19-20-21-23-39-29-46(84)73-47(32(5)6)59(91)77-50(53(85)33(7)8)61(93)68-36(12)55(87)76-51(54(86)34(9)10)62(94)70-40(25-26-44(66)82)64(96)78(15)52(35(11)17-2)63(95)72-42(30-45(67)83)57(89)75-49(38(14)81)65(97)79-27-22-24-43(79)58(90)71-41(28-31(3)4)56(88)74-48(37(13)80)60(92)69-39/h31-43,47-54,80-81,85-86H,16-30H2,1-15H3,(H2,66,82)(H2,67,83)(H,68,93)(H,69,92)(H,70,94)(H,71,90)(H,72,95)(H,73,84)(H,74,88)(H,75,89)(H,76,87)(H,77,91) |
| InChI Key | QIMJZYCZFCUBDB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H114N14O18 |
| Molecular Weight | 1379.70 g/mol |
| Exact Mass | 1378.84355284 g/mol |
| Topological Polar Surface Area (TPSA) | 499.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | -2.88 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Leu(3-OH)-DL-Gln-DL-N(Me)xiIle-DL-Asn-DL-xiThr-DL-Pro-DL-Leu-DL-xiThr-bAla(3-heptyl)-DL-Val-DL-Leu(3-OH)]](https://plantaedb.com/storage/docs/compounds/2023/11/ca2ecfa0-85f9-11ee-b215-83f306545764.jpg "2D Structure of cyclo[DL-Ala-DL-Leu(3-OH)-DL-Gln-DL-N(Me)xiIle-DL-Asn-DL-xiThr-DL-Pro-DL-Leu-DL-xiThr-bAla(3-heptyl)-DL-Val-DL-Leu(3-OH)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6053 | 60.53% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4510 | 45.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8163 | 81.63% |
| OATP1B3 inhibitior | + | 0.8725 | 87.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.7415 | 74.15% |
| P-glycoprotein substrate | + | 0.8829 | 88.29% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.9166 | 91.66% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | + | 0.7317 | 73.17% |
| CYP inhibitory promiscuity | - | 0.9949 | 99.49% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6391 | 63.91% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6087 | 60.87% |
| skin sensitisation | - | 0.8845 | 88.45% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7183 | 71.83% |
| Acute Oral Toxicity (c) | III | 0.6855 | 68.55% |
| Estrogen receptor binding | + | 0.6762 | 67.62% |
| Androgen receptor binding | + | 0.7111 | 71.11% |
| Thyroid receptor binding | + | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | + | 0.7549 | 75.49% |
| PPAR gamma | + | 0.7793 | 77.93% |
| Honey bee toxicity | - | 0.7563 | 75.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5342 | 53.42% |
| Fish aquatic toxicity | - | 0.4858 | 48.58% |
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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.67% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.94% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.42% | 90.08% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 95.59% | 94.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.36% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.22% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.11% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.06% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.44% | 95.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.31% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.43% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.42% | 98.03% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.80% | 94.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.44% | 98.57% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.08% | 95.51% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.80% | 96.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.69% | 90.71% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.47% | 94.64% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.46% | 96.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.25% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.18% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.65% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.51% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.43% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.22% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.12% | 97.05% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.02% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.86% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.48% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.09% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.05% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.57% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.49% | 95.62% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.25% | 96.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.60% | 98.46% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.93% | 91.11% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.42% | 97.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.37% | 97.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.27% | 98.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.98% | 95.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.20% | 95.92% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.93% | 95.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.70% | 97.63% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.09% | 92.12% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.90% | 95.27% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.71% | 95.88% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 80.41% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.00% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162847771 |
| LOTUS | LTS0236044 |
| wikiData | Q104195854 |