cyclo[DL-Asn-DL-Ser-DL-xiThr-bAla(3-dodecyl)-DL-Ser-DL-Gln-DL-Asn-DL-Tyr]
| Internal ID | 4bc72a77-761a-405e-9413-80f9917598b7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[8,14-bis(2-amino-2-oxoethyl)-23-dodecyl-20-(1-hydroxyethyl)-2,17-bis(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-5-yl]propanamide |
| SMILES (Canonical) | CCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CC(=O)N)CC2=CC=C(C=C2)O)CC(=O)N)CCC(=O)N)CO |
| SMILES (Isomeric) | CCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CC(=O)N)CC2=CC=C(C=C2)O)CC(=O)N)CCC(=O)N)CO |
| InChI | InChI=1S/C47H75N11O15/c1-3-4-5-6-7-8-9-10-11-12-13-28-21-39(66)52-34(24-59)45(71)53-30(18-19-36(48)63)41(67)55-32(22-37(49)64)43(69)54-31(20-27-14-16-29(62)17-15-27)42(68)56-33(23-38(50)65)44(70)57-35(25-60)46(72)58-40(26(2)61)47(73)51-28/h14-17,26,28,30-35,40,59-62H,3-13,18-25H2,1-2H3,(H2,48,63)(H2,49,64)(H2,50,65)(H,51,73)(H,52,66)(H,53,71)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,58,72) |
| InChI Key | VYBJTYSDVMZYRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H75N11O15 |
| Molecular Weight | 1034.20 g/mol |
| Exact Mass | 1033.54441073 g/mol |
| Topological Polar Surface Area (TPSA) | 443.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -4.09 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asn-DL-Ser-DL-xiThr-bAla(3-dodecyl)-DL-Ser-DL-Gln-DL-Asn-DL-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asn-dl-ser-dl-xithr-bala3-dodecyl-dl-ser-dl-gln-dl-asn-dl-tyr.jpg "2D Structure of cyclo[DL-Asn-DL-Ser-DL-xiThr-bAla(3-dodecyl)-DL-Ser-DL-Gln-DL-Asn-DL-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9392 | 93.92% |
| Caco-2 | - | 0.8660 | 86.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8660 | 86.60% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8814 | 88.14% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | - | 0.6924 | 69.24% |
| CYP2C9 inhibition | - | 0.9479 | 94.79% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.8727 | 87.27% |
| CYP2C8 inhibition | + | 0.6530 | 65.30% |
| CYP inhibitory promiscuity | - | 0.9809 | 98.09% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6812 | 68.12% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3846 | 38.46% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6141 | 61.41% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.6858 | 68.58% |
| Thyroid receptor binding | - | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | - | 0.5146 | 51.46% |
| Aromatase binding | + | 0.6220 | 62.20% |
| PPAR gamma | + | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5509 | 55.09% |
| Fish aquatic toxicity | - | 0.3909 | 39.09% |
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 | 99.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.91% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.80% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.08% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.68% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.26% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.78% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.00% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.77% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.22% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.77% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.57% | 97.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.19% | 99.35% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 88.90% | 94.55% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.26% | 94.01% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.42% | 95.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.40% | 85.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.53% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.37% | 95.50% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.18% | 97.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.15% | 82.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.97% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.81% | 96.47% |
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| PubChem | 163061733 |
| LOTUS | LTS0113221 |
| wikiData | Q104199988 |