4,6-Dimethyl-7-acetoxynonan-3-one
| Internal ID | 86e75b36-6c99-493b-bbe9-d865fe8c44ae |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | (4,6-dimethyl-7-oxononan-3-yl) acetate |
| SMILES (Canonical) | CCC(C(C)CC(C)C(=O)CC)OC(=O)C |
| SMILES (Isomeric) | CCC(C(C)CC(C)C(=O)CC)OC(=O)C |
| InChI | InChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3 |
| InChI Key | AUERNSKMEZMHFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24O3 |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| SCHEMBL9575758 |
| 4,6-dimethyl-7-acetoxynonan-3-one |
| 4s,6s-Dimethyl-7R-acetoxy-3-nonanone |
| 4S,6S-Dimethyl-7R-acetoxy-3-nonanone (Acetyl serricornin) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7407 | 74.07% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 0.8408 | 84.08% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.8456 | 84.56% |
| P-glycoprotein substrate | - | 0.8481 | 84.81% |
| CYP3A4 substrate | - | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.9100 | 91.00% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.8214 | 82.14% |
| CYP2C8 inhibition | - | 0.9434 | 94.34% |
| CYP inhibitory promiscuity | - | 0.8796 | 87.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5077 | 50.77% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | + | 0.9134 | 91.34% |
| Eye irritation | + | 0.5780 | 57.80% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5923 | 59.23% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | + | 0.5789 | 57.89% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5657 | 56.57% |
| Acute Oral Toxicity (c) | III | 0.9455 | 94.55% |
| Estrogen receptor binding | - | 0.7539 | 75.39% |
| Androgen receptor binding | - | 0.6815 | 68.15% |
| Thyroid receptor binding | - | 0.7959 | 79.59% |
| Glucocorticoid receptor binding | - | 0.8582 | 85.82% |
| Aromatase binding | - | 0.8521 | 85.21% |
| PPAR gamma | - | 0.7655 | 76.55% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8055 | 80.55% |
| Fish aquatic toxicity | + | 0.9415 | 94.15% |
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 | 96.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.39% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.84% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.07% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.69% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.47% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.40% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.20% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 537346 |
| LOTUS | LTS0211347 |
| wikiData | Q104918883 |