[(1R,2R,3R,4E,8R,9R,14S)-3-acetyloxy-14-hydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 49ca4790-356f-49ec-a2b9-4e3e3e9da7a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,4E,8R,9R,14S)-3-acetyloxy-14-hydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O9/c1-10-8-7-9-20(5)17-22(31-18(20)25,11(2)16(24)29-17)15(14(10)27-13(4)23)28-19(26)21(6)12(3)30-21/h8,12,14-15,17-18,25H,2,7,9H2,1,3-6H3/b10-8+/t12-,14-,15-,17-,18+,20-,21+,22+/m1/s1 |
| InChI Key | YGVLSRIHVBQJAI-GMXFZVJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4E,8R,9R,14S)-3-acetyloxy-14-hydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e41daf20-82c3-11ee-8743-fb09482cdf06.jpg "2D Structure of [(1R,2R,3R,4E,8R,9R,14S)-3-acetyloxy-14-hydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | - | 0.5402 | 54.02% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6040 | 60.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.8202 | 82.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7592 | 75.92% |
| BSEP inhibitior | - | 0.4522 | 45.22% |
| P-glycoprotein inhibitior | + | 0.6410 | 64.10% |
| P-glycoprotein substrate | - | 0.5856 | 58.56% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.5938 | 59.38% |
| CYP2C9 inhibition | - | 0.7057 | 70.57% |
| CYP2C19 inhibition | - | 0.7675 | 76.75% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | + | 0.6098 | 60.98% |
| CYP2C8 inhibition | + | 0.4892 | 48.92% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4716 | 47.16% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.5516 | 55.16% |
| Skin corrosion | - | 0.8536 | 85.36% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6002 | 60.02% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5172 | 51.72% |
| skin sensitisation | - | 0.7490 | 74.90% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.4355 | 43.55% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.7379 | 73.79% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.7473 | 74.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 97.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.22% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.39% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.60% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.50% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162989918 |
| LOTUS | LTS0179903 |
| wikiData | Q105348279 |