(3-Acetyloxy-4,12-dimethyl-8,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl) acetate
| Internal ID | 6af01f00-231a-42bd-87d1-234dad60ffb7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3-acetyloxy-4,12-dimethyl-8,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O7/c1-14-7-8-20(28-16(3)25)23(5)11-9-18(15(2)22(27)31-23)13-21(29-17(4)26)24(6)12-10-19(14)30-24/h18-21H,1-2,7-13H2,3-6H3 |
| InChI Key | HBACNRRRDOBEOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3-Acetyloxy-4,12-dimethyl-8,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/48c1d250-8564-11ee-ad6e-81583f535cfd.jpg "2D Structure of (3-Acetyloxy-4,12-dimethyl-8,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.5996 | 59.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6583 | 65.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.8306 | 83.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6633 | 66.33% |
| P-glycoprotein inhibitior | + | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.8043 | 80.43% |
| CYP3A4 substrate | + | 0.6728 | 67.28% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.7283 | 72.83% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | + | 0.5925 | 59.25% |
| CYP2C8 inhibition | + | 0.5366 | 53.66% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8382 | 83.82% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9011 | 90.11% |
| Ames mutagenesis | - | 0.6819 | 68.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5432 | 54.32% |
| skin sensitisation | - | 0.7558 | 75.58% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | III | 0.5359 | 53.59% |
| Estrogen receptor binding | + | 0.8521 | 85.21% |
| Androgen receptor binding | + | 0.6426 | 64.26% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.7539 | 75.39% |
| Aromatase binding | + | 0.6654 | 66.54% |
| PPAR gamma | + | 0.6810 | 68.10% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 98.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.53% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.50% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.79% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.09% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.26% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.56% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74392206 |
| LOTUS | LTS0018719 |
| wikiData | Q105025165 |