MeOAc-Val-D-N(Me)Leu-Thr(1)-N(Me)bAla-D-Val-N(Me)Ile-bAla-D-aIle-N(Me)Ile-N(Me)Ala-Ala-D-Leu-D-N(Me)Leu-(1)
| Internal ID | 67f3ae85-e7ac-46e3-977d-b69adacb55bf |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,9S,12S,15S,18R,25S,28R,35S,36R)-15,18,25-tris[(2S)-butan-2-yl]-4,9,12,13,16,26,33,36-octamethyl-3,6-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,34-undecaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,23,26,29,33-decazacyclohexatriacont-35-yl]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C71H127N13O16/c1-27-43(14)57-69(96)84(25)60(45(16)29-3)70(97)80(21)47(18)62(89)73-46(17)61(88)74-49(34-38(4)5)65(92)82(23)51(36-40(8)9)71(98)100-48(19)58(78-63(90)50(35-39(6)7)81(22)67(94)55(41(10)11)77-54(87)37-99-26)66(93)79(20)33-31-53(86)75-56(42(12)13)68(95)83(24)59(44(15)28-2)64(91)72-32-30-52(85)76-57/h38-51,55-60H,27-37H2,1-26H3,(H,72,91)(H,73,89)(H,74,88)(H,75,86)(H,76,85)(H,77,87)(H,78,90)/t43-,44-,45-,46-,47-,48+,49+,50+,51+,55-,56+,57+,58-,59-,60-/m0/s1 |
| InChI Key | MEUYVKNMCKMKII-FAOMBYIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C71H127N13O16 |
| Molecular Weight | 1418.80 g/mol |
| Exact Mass | 1417.95237501 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7106 | 71.06% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7765 | 77.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8010 | 80.10% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8859 | 88.59% |
| CYP3A4 substrate | + | 0.7444 | 74.44% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.9139 | 91.39% |
| CYP2C8 inhibition | + | 0.7452 | 74.52% |
| CYP inhibitory promiscuity | - | 0.9871 | 98.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6520 | 65.20% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6003 | 60.03% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.6495 | 64.95% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.8145 | 81.45% |
| Honey bee toxicity | - | 0.6456 | 64.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8295 | 82.95% |
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 | 99.85% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.38% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.11% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 98.39% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.33% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.08% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.10% | 94.66% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.30% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 93.28% | 89.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 93.02% | 97.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.48% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.83% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.78% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.22% | 82.38% |
| CHEMBL3691 | Q13822 | Autotaxin | 90.13% | 96.39% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.12% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.90% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.46% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.45% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.40% | 93.67% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.90% | 97.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.90% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 88.58% | 93.85% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.47% | 88.56% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 87.81% | 97.29% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.72% | 95.92% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.52% | 96.25% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.36% | 90.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.80% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.45% | 98.05% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.36% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.32% | 92.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.77% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.08% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.68% | 90.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.11% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.68% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.91% | 97.86% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.05% | 95.34% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.77% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.67% | 92.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.01% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.61% | 96.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.41% | 91.03% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 21635718 |
| LOTUS | LTS0112587 |
| wikiData | Q105162432 |