cyclo[D-Leu-OVal-DL-Val-N(Me)Leu-OVal-D-Val]
| Internal ID | 386dbc16-afed-4722-8823-da3a97123983 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,9S,12R,15R,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)CC(C)C)C)C(C)C)C(C)C |
| SMILES (Isomeric) | CC(C)C[C@@H]1C(=O)O[C@H](C(=O)NC(C(=O)N([C@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C(C)C)CC(C)C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C33H58N4O8/c1-16(2)14-22-32(42)44-26(20(9)10)30(40)36-25(19(7)8)31(41)37(13)23(15-17(3)4)33(43)45-27(21(11)12)29(39)35-24(18(5)6)28(38)34-22/h16-27H,14-15H2,1-13H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23+,24-,25?,26+,27+/m1/s1 |
| InChI Key | VDFMWZBFYMHHDB-MIXWEYQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58N4O8 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.42546482 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Leu-OVal-DL-Val-N(Me)Leu-OVal-D-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-leu-oval-dl-val-nmeleu-oval-d-val.jpg "2D Structure of cyclo[D-Leu-OVal-DL-Val-N(Me)Leu-OVal-D-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5617 | 56.17% |
| Caco-2 | - | 0.7851 | 78.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | - | 0.7556 | 75.56% |
| P-glycoprotein inhibitior | + | 0.7105 | 71.05% |
| P-glycoprotein substrate | + | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.5435 | 54.35% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8850 | 88.50% |
| CYP2C9 inhibition | - | 0.9338 | 93.38% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 0.9942 | 99.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7907 | 79.07% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5889 | 58.89% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6832 | 68.32% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7212 | 72.12% |
| Nephrotoxicity | - | 0.5859 | 58.59% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | + | 0.7630 | 76.30% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.6533 | 65.33% |
| Aromatase binding | + | 0.6190 | 61.90% |
| PPAR gamma | + | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.8503 | 85.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6267 | 62.67% |
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 | 96.05% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.94% | 98.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.68% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.87% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.25% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.18% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.40% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.92% | 88.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.70% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.57% | 96.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.31% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.60% | 96.47% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.17% | 80.71% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.07% | 94.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.86% | 92.12% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.34% | 89.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.30% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 133562777 |
| LOTUS | LTS0118405 |
| wikiData | Q104396745 |