[3-Acetyl-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
| Internal ID | 19f93cff-3f7d-492e-80d0-9734b87a7775 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3-acetyl-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)C1C(C(C2(C(C(=O)C3C(C2(C1(C)O)OC3(C)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)C1C(C(C2(C(C(=O)C3C(C2(C1(C)O)OC3(C)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C29H38O16/c1-12(30)19-22(41-15(4)33)25(44-18(7)36)28(11-40-14(3)32)24(43-17(6)35)21(37)20-23(42-16(5)34)29(28,27(19,9)38)45-26(20,8)10-39-13(2)31/h19-20,22-25,38H,10-11H2,1-9H3 |
| InChI Key | WEYUSPOGCLAOEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O16 |
| Molecular Weight | 642.60 g/mol |
| Exact Mass | 642.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3-Acetyl-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/be88fa10-8485-11ee-ae80-cd098c89045c.jpg "2D Structure of [3-Acetyl-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9319 | 93.19% |
| Caco-2 | - | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7857 | 78.57% |
| P-glycoprotein inhibitior | + | 0.8259 | 82.59% |
| P-glycoprotein substrate | - | 0.7556 | 75.56% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.7376 | 73.76% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.6505 | 65.05% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8656 | 86.56% |
| Skin irritation | - | 0.7209 | 72.09% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6402 | 64.02% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5745 | 57.45% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6773 | 67.73% |
| Acute Oral Toxicity (c) | III | 0.4012 | 40.12% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9233 | 92.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.50% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.07% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.80% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.20% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.24% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.70% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.68% | 97.79% |
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 | 162952768 |
| LOTUS | LTS0133879 |
| wikiData | Q105303680 |