[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
| Internal ID | 1640deb7-3bba-4948-a024-c59c8b3e7ec3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O7/c1-13-8-7-9-14(2)18-10-11-24(6,31-18)22(29-17(5)26)21(28-16(4)25)20-15(3)23(27)30-19(20)12-13/h8,14,18-19,21-22H,7,9-12H2,1-6H3/b13-8-/t14-,18+,19-,21-,22+,24-/m1/s1 |
| InChI Key | QZBVUJFNAUZPBE-DEALNHPHSA-N |
| Popularity | 2 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 | 2.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3c822b50-86e8-11ee-ba4a-976b9da8e23d.jpg "2D Structure of [(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.6684 | 66.84% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7438 | 74.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.8607 | 86.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8882 | 88.82% |
| P-glycoprotein inhibitior | + | 0.8400 | 84.00% |
| P-glycoprotein substrate | - | 0.7249 | 72.49% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9012 | 90.12% |
| CYP3A4 inhibition | - | 0.7712 | 77.12% |
| CYP2C9 inhibition | - | 0.8561 | 85.61% |
| CYP2C19 inhibition | - | 0.8815 | 88.15% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | + | 0.5758 | 57.58% |
| CYP2C8 inhibition | + | 0.4779 | 47.79% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | + | 0.5305 | 53.05% |
| Skin corrosion | - | 0.8779 | 87.79% |
| Ames mutagenesis | - | 0.7219 | 72.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6563 | 65.63% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5151 | 51.51% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5641 | 56.41% |
| Acute Oral Toxicity (c) | III | 0.4349 | 43.49% |
| Estrogen receptor binding | + | 0.7872 | 78.72% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | - | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.7951 | 79.51% |
| Aromatase binding | - | 0.5501 | 55.01% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.7422 | 74.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 97.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.26% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.53% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.25% | 95.50% |
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 | 101138864 |
| LOTUS | LTS0041836 |
| wikiData | Q105231698 |