Octa-valinomycin
| Internal ID | 696c8e54-bce7-4e9d-b286-4cde8a1e298e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6,18-dimethyl-3,9,12,15,21,24-hexa(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60N4O12/c1-15(2)23-33(45)49-21(13)29(41)37-26(18(7)8)36(48)52-28(20(11)12)32(44)40-24(16(3)4)34(46)50-22(14)30(42)38-25(17(5)6)35(47)51-27(19(9)10)31(43)39-23/h15-28H,1-14H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44) |
| InChI Key | NGUGHCRMWIKICS-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C36H60N4O12 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.42077336 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Octa-valinomycin |
| Montanastatin |
| Octa-meso valinomycin |
| Cyclo(val-hyi-val-hyi)2 |
| Cyclo(valyl-hydroxyisovaleryl-valyl-hydroxyisovaleryl)2 |
| DTXSID20932218 |
| 5,11,17,23-Tetrahydroxy-6,18-dimethyl-3,9,12,15,21,24-hexa(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosa-4,10,16,22-tetraene-2,8,14,20-tetrone |
| Valinomycin, 9-de(D-2-hydroxy-3-methylbutanoic acid)-10-de-D-valine-11-de(L-2-hydroxypropanoic acid)-12-de-L-valine- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7750 | 77.50% |
| Caco-2 | - | 0.8130 | 81.30% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6761 | 67.61% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein inhibitior | + | 0.7407 | 74.07% |
| P-glycoprotein substrate | - | 0.7166 | 71.66% |
| CYP3A4 substrate | - | 0.6095 | 60.95% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9883 | 98.83% |
| CYP2C9 inhibition | - | 0.9351 | 93.51% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.9659 | 96.59% |
| CYP2C8 inhibition | - | 0.9831 | 98.31% |
| CYP inhibitory promiscuity | - | 0.9833 | 98.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8250 | 82.50% |
| Carcinogenicity (trinary) | Non-required | 0.6884 | 68.84% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.8063 | 80.63% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.9288 | 92.88% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.8346 | 83.46% |
| Estrogen receptor binding | + | 0.7208 | 72.08% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.6310 | 63.10% |
| Aromatase binding | + | 0.5566 | 55.66% |
| PPAR gamma | + | 0.6164 | 61.64% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7740 | 77.40% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4096 | P04637 | Cellular tumor antigen p53 |
100 nM |
Potency |
via Super-PRED
|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
6.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1949 | P62937 | Cyclophilin A | 90.94% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.49% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.43% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.46% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.71% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 193490 |
| LOTUS | LTS0137101 |
| wikiData | Q82907894 |