Diacetylsambucinol
| Internal ID | eb72efdd-8bc5-4190-8a82-14f1f472b66a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (9-acetyloxy-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-11-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O6/c1-11-6-7-16(4)17(5)9-14(23-13(3)21)15-18(17,10-22-12(2)20)25-19(16,8-11)24-15/h8,14-15H,6-7,9-10H2,1-5H3 |
| InChI Key | UGVZHVNNGHYJDT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| UGVZHVNNGHYJDT-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7828 | 78.28% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5780 | 57.80% |
| P-glycoprotein inhibitior | - | 0.5818 | 58.18% |
| P-glycoprotein substrate | - | 0.7593 | 75.93% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.9149 | 91.49% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.7911 | 79.11% |
| CYP2C8 inhibition | - | 0.6242 | 62.42% |
| CYP inhibitory promiscuity | - | 0.8025 | 80.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8732 | 87.32% |
| Skin irritation | - | 0.5399 | 53.99% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6011 | 60.11% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5738 | 57.38% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | I | 0.3916 | 39.16% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.7619 | 76.19% |
| Thyroid receptor binding | + | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | - | 0.5262 | 52.62% |
| Aromatase binding | - | 0.5785 | 57.85% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8020 | 80.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.85% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.35% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.20% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.19% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.98% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.46% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 538165 |
| LOTUS | LTS0275917 |
| wikiData | Q104397835 |