cyclo[DL-Asn-DL-Pro-DL-Glu-DL-Ser-DL-xiThr-bAla(3-isotetradecyl)-DL-Asn-DL-Tyr]
| Internal ID | 850939aa-6424-41bc-974b-be8b223ebc4d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[3,9-bis(2-amino-2-oxoethyl)-16-(1-hydroxyethyl)-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-(12-methyltridecyl)-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H80N10O15/c1-29(2)14-11-9-7-5-4-6-8-10-12-15-32-25-42(67)55-36(26-40(52)65)47(72)57-35(24-31-17-19-33(64)20-18-31)46(71)58-37(27-41(53)66)51(76)61-23-13-16-39(61)49(74)56-34(21-22-43(68)69)45(70)59-38(28-62)48(73)60-44(30(3)63)50(75)54-32/h17-20,29-30,32,34-39,44,62-64H,4-16,21-28H2,1-3H3,(H2,52,65)(H2,53,66)(H,54,75)(H,55,67)(H,56,74)(H,57,72)(H,58,71)(H,59,70)(H,60,73)(H,68,69) |
| InChI Key | KHWCHOBPDTUAPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H80N10O15 |
| Molecular Weight | 1073.20 g/mol |
| Exact Mass | 1072.58046188 g/mol |
| Topological Polar Surface Area (TPSA) | 408.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | -1.34 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asn-DL-Pro-DL-Glu-DL-Ser-DL-xiThr-bAla(3-isotetradecyl)-DL-Asn-DL-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/56df7910-84ce-11ee-b29f-8ba1e14b2114.jpg "2D Structure of cyclo[DL-Asn-DL-Pro-DL-Glu-DL-Ser-DL-xiThr-bAla(3-isotetradecyl)-DL-Asn-DL-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7654 | 76.54% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4686 | 46.86% |
| OATP2B1 inhibitior | - | 0.7204 | 72.04% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8823 | 88.23% |
| CYP3A4 substrate | + | 0.7074 | 70.74% |
| CYP2C9 substrate | + | 0.5991 | 59.91% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | - | 0.9311 | 93.11% |
| CYP2C9 inhibition | - | 0.9372 | 93.72% |
| CYP2C19 inhibition | - | 0.9143 | 91.43% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.9465 | 94.65% |
| CYP2C8 inhibition | + | 0.6837 | 68.37% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7830 | 78.30% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3765 | 37.65% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8797 | 87.97% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7277 | 72.77% |
| Acute Oral Toxicity (c) | III | 0.5347 | 53.47% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | - | 0.4874 | 48.74% |
| Aromatase binding | + | 0.6421 | 64.21% |
| PPAR gamma | + | 0.7441 | 74.41% |
| Honey bee toxicity | - | 0.8355 | 83.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7963 | 79.63% |
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 | 99.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.02% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.70% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.36% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.26% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.21% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.55% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.43% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.17% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.12% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.99% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.84% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.11% | 97.29% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.68% | 97.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.01% | 90.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.64% | 85.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.49% | 97.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.71% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.69% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.62% | 95.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.08% | 94.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.61% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.16% | 94.01% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.71% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.15% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.00% | 88.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.94% | 99.35% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.93% | 94.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.45% | 87.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.83% | 98.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162858338 |
| LOTUS | LTS0107711 |
| wikiData | Q104170298 |