cyclo[D-Leu-D-OLeu-Val-N(Me)Leu-OVal-D-Val]
| Internal ID | 5b1b3ba9-cda2-4c05-8a9a-0dc16b6fcb45 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12R,15R,18S)-4-methyl-3,9,12-tris(2-methylpropyl)-6,15,18-tri(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H60N4O8/c1-17(2)14-23-33(43)45-25(16-19(5)6)29(39)37-27(21(9)10)32(42)38(13)24(15-18(3)4)34(44)46-28(22(11)12)31(41)36-26(20(7)8)30(40)35-23/h17-28H,14-16H2,1-13H3,(H,35,40)(H,36,41)(H,37,39)/t23-,24+,25-,26-,27+,28+/m1/s1 |
| InChI Key | IJWAUKTXQSBJRZ-HCKQMYSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H60N4O8 |
| Molecular Weight | 652.90 g/mol |
| Exact Mass | 652.44111488 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Leu-D-OLeu-Val-N(Me)Leu-OVal-D-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-leu-d-oleu-val-nmeleu-oval-d-val.jpg "2D Structure of cyclo[D-Leu-D-OLeu-Val-N(Me)Leu-OVal-D-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6196 | 61.96% |
| Caco-2 | - | 0.7864 | 78.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | - | 0.7295 | 72.95% |
| P-glycoprotein inhibitior | + | 0.7187 | 71.87% |
| P-glycoprotein substrate | + | 0.6826 | 68.26% |
| CYP3A4 substrate | + | 0.5831 | 58.31% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8457 | 84.57% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.9284 | 92.84% |
| CYP2C8 inhibition | - | 0.8856 | 88.56% |
| CYP inhibitory promiscuity | - | 0.9948 | 99.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8207 | 82.07% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6231 | 62.31% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6832 | 68.32% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7087 | 70.87% |
| Nephrotoxicity | - | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.6044 | 60.44% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | + | 0.6941 | 69.41% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.7314 | 73.14% |
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 | 95.79% | 98.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.01% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.02% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.99% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.02% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.40% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.38% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.29% | 96.31% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.56% | 89.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.76% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.97% | 94.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.89% | 92.12% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.38% | 94.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.40% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.34% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162924393 |
| LOTUS | LTS0237753 |
| wikiData | Q105114173 |