[(2R,4S,6R,10S,12R,13R)-13-acetyloxy-4,15-dimethyl-8-oxo-12-(3-oxoprop-1-en-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
| Internal ID | 9ab70e32-7642-479e-9ee8-99e1cffe53ca |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,4S,6R,10S,12R,13R)-13-acetyloxy-4,15-dimethyl-8-oxo-12-(3-oxoprop-1-en-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O9/c1-11-6-19-22-24(5,33-22)9-15-7-17(23(28)31-15)18(29-13(3)26)8-16(12(2)10-25)21(20(11)32-19)30-14(4)27/h6-7,10,15-16,18,21-22H,2,8-9H2,1,3-5H3/t15-,16+,18-,21+,22-,24-/m0/s1 |
| InChI Key | OJDIVOGKMKPKSF-SQDRVSCESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R,4S,6R,10S,12R,13R)-13-acetyloxy-4,15-dimethyl-8-oxo-12-(3-oxoprop-1-en-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/43630430-84a0-11ee-ad0b-45be60259fa0.jpg "2D Structure of [(2R,4S,6R,10S,12R,13R)-13-acetyloxy-4,15-dimethyl-8-oxo-12-(3-oxoprop-1-en-2-yl)-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6094 | 60.94% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6158 | 61.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8680 | 86.80% |
| P-glycoprotein inhibitior | + | 0.8059 | 80.59% |
| P-glycoprotein substrate | + | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6833 | 68.33% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.5310 | 53.10% |
| CYP2C9 inhibition | - | 0.7647 | 76.47% |
| CYP2C19 inhibition | - | 0.7157 | 71.57% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5347 | 53.47% |
| CYP2C8 inhibition | + | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.4071 | 40.71% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5552 | 55.52% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.5983 | 59.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.4425 | 44.25% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.6821 | 68.21% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.8294 | 82.94% |
| Aromatase binding | - | 0.5356 | 53.56% |
| PPAR gamma | + | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.6843 | 68.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 98.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.08% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.91% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.36% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.94% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.63% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.32% | 94.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.18% | 93.04% |
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 | 11753897 |
| LOTUS | LTS0129880 |
| wikiData | Q105193010 |