Valactamide A
| Internal ID | 8067246b-a503-496f-b388-8475b8ab218a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9E)-3-butan-2-yl-9,11,13,15,17,20-hexamethyl-6-propan-2-yl-1-oxa-4,7-diazacycloicos-9-ene-2,5,8-trione |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(CCC(CC(CC(CC(C=C(C(=O)NC(C(=O)N1)C(C)C)C)C)C)C)C)C |
| SMILES (Isomeric) | CCC(C)[C@H]1C(=O)OC(CCC(CC(CC(CC(/C=C(/C(=O)N[C@H](C(=O)N1)C(C)C)\C)C)C)C)C)C |
| InChI | InChI=1S/C30H54N2O4/c1-11-23(8)27-30(35)36-25(10)13-12-19(4)14-20(5)15-21(6)16-22(7)17-24(9)28(33)31-26(18(2)3)29(34)32-27/h17-23,25-27H,11-16H2,1-10H3,(H,31,33)(H,32,34)/b24-17+/t19?,20?,21?,22?,23?,25?,26-,27-/m0/s1 |
| InChI Key | YHHLNGAZCXMCEW-YZJMRPAMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H54N2O4 |
| Molecular Weight | 506.80 g/mol |
| Exact Mass | 506.40835821 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NSC804026 |
| NSC-804026 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.6554 | 65.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6633 | 66.33% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9031 | 90.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.7696 | 76.96% |
| P-glycoprotein inhibitior | + | 0.7230 | 72.30% |
| P-glycoprotein substrate | + | 0.6941 | 69.41% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.9109 | 91.09% |
| CYP3A4 inhibition | + | 0.5258 | 52.58% |
| CYP2C9 inhibition | - | 0.8116 | 81.16% |
| CYP2C19 inhibition | - | 0.7379 | 73.79% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.7835 | 78.35% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4202 | 42.02% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7170 | 71.70% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6131 | 61.31% |
| Acute Oral Toxicity (c) | III | 0.6380 | 63.80% |
| Estrogen receptor binding | + | 0.7444 | 74.44% |
| Androgen receptor binding | + | 0.5427 | 54.27% |
| Thyroid receptor binding | + | 0.5386 | 53.86% |
| Glucocorticoid receptor binding | + | 0.7213 | 72.13% |
| Aromatase binding | + | 0.6540 | 65.40% |
| PPAR gamma | + | 0.6473 | 64.73% |
| Honey bee toxicity | - | 0.7918 | 79.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.08% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.93% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.68% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.35% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.66% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.88% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.40% | 93.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.68% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.95% | 98.59% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.79% | 94.80% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.93% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.47% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.84% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.01% | 93.56% |
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 | 126963414 |
| LOTUS | LTS0090311 |
| wikiData | Q105348416 |