cyclo[Abu(2,3-dehydro)-DL-OPhe-DL-OLeu-DL-Leu-DL-Val]
| Internal ID | 4b7d2890-30a3-4855-ac0b-c5666dfc5397 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34) |
| InChI Key | CFTIBXPRNRXQEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H43N3O7 |
| Molecular Weight | 557.70 g/mol |
| Exact Mass | 557.31010072 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of cyclo[Abu(2,3-dehydro)-DL-OPhe-DL-OLeu-DL-Leu-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloabu23-dehydro-dl-ophe-dl-oleu-dl-leu-dl-val.jpg "2D Structure of cyclo[Abu(2,3-dehydro)-DL-OPhe-DL-OLeu-DL-Leu-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | - | 0.7167 | 71.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9856 | 98.56% |
| P-glycoprotein inhibitior | + | 0.8276 | 82.76% |
| P-glycoprotein substrate | + | 0.6922 | 69.22% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | + | 0.6064 | 60.64% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.8599 | 85.99% |
| CYP2C19 inhibition | - | 0.7984 | 79.84% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9230 | 92.30% |
| CYP2C8 inhibition | - | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8207 | 82.07% |
| Carcinogenicity (trinary) | Non-required | 0.6127 | 61.27% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7473 | 74.73% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.5680 | 56.80% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | + | 0.6740 | 67.40% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | + | 0.5689 | 56.89% |
| PPAR gamma | + | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7663 | 76.63% |
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 | 98.06% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.43% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.00% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.66% | 89.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.66% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.51% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.36% | 96.47% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.32% | 94.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.31% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.07% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.86% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.55% | 95.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.08% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.79% | 89.44% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.53% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73107590 |
| LOTUS | LTS0009272 |
| wikiData | Q104956952 |