cyclo[DL-Asp-ObAla(3-pentyl)-DL-Ser-DL-Phe-DL-Tyr-DL-Cit]
| Internal ID | f4543fea-b29f-44c3-b7d1-20daa0b1ba0b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[12-benzyl-6-[3-(carbamoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-19-pentyl-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53N7O12/c1-2-3-5-11-26-20-32(49)42-31(22-47)37(55)45-28(18-23-9-6-4-7-10-23)36(54)44-29(19-24-13-15-25(48)16-14-24)35(53)43-27(12-8-17-41-39(40)57)34(52)46-30(21-33(50)51)38(56)58-26/h4,6-7,9-10,13-16,26-31,47-48H,2-3,5,8,11-12,17-22H2,1H3,(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,50,51)(H3,40,41,57) |
| InChI Key | ONZIPRUJMWNLDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H53N7O12 |
| Molecular Weight | 811.90 g/mol |
| Exact Mass | 811.37522015 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-ObAla(3-pentyl)-DL-Ser-DL-Phe-DL-Tyr-DL-Cit]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asp-obala3-pentyl-dl-ser-dl-phe-dl-tyr-dl-cit.jpg "2D Structure of cyclo[DL-Asp-ObAla(3-pentyl)-DL-Ser-DL-Phe-DL-Tyr-DL-Cit]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8564 | 85.64% |
| Caco-2 | - | 0.8882 | 88.82% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | + | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein substrate | + | 0.9070 | 90.70% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | + | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.5247 | 52.47% |
| CYP2C9 inhibition | - | 0.8981 | 89.81% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | - | 0.8730 | 87.30% |
| CYP2C8 inhibition | + | 0.7436 | 74.36% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | III | 0.6559 | 65.59% |
| Estrogen receptor binding | + | 0.7843 | 78.43% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | + | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.5486 | 54.86% |
| Aromatase binding | + | 0.5190 | 51.90% |
| PPAR gamma | + | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.8714 | 87.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5348 | 53.48% |
| Fish aquatic toxicity | + | 0.8418 | 84.18% |
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 | 99.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.59% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.47% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.71% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.66% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.66% | 94.73% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.71% | 95.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.28% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.87% | 90.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.14% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.70% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.60% | 95.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.77% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.15% | 86.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.07% | 94.01% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.61% | 98.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.56% | 97.79% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.10% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.18% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.94% | 91.19% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.57% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75576826 |
| LOTUS | LTS0029975 |
| wikiData | Q104193558 |