[(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
| Internal ID | d1d8f655-afd1-43fc-b7ad-b1033b416ebf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C23C1(C(C(C(C2OC(=O)C)C(O3)(C)C)OC(=O)C)O)C)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C)O)C)(C)O |
| InChI | InChI=1S/C21H32O9/c1-10(22)27-13-8-9-19(6,26)21-17(29-12(3)24)14(18(4,5)30-21)15(28-11(2)23)16(25)20(13,21)7/h13-17,25-26H,8-9H2,1-7H3/t13-,14+,15-,16-,17+,19-,20-,21-/m0/s1 |
| InChI Key | AABFKSBKMOPMPR-HTFIHRAASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O9 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (diacetoxy-dihydroxy-tetramethyl-[?]yl) acetate |
![2D Structure of [(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7cd0fab0-8663-11ee-8a89-d576219d7187.jpg "2D Structure of [(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | - | 0.6075 | 60.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6733 | 67.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.7063 | 70.63% |
| P-glycoprotein inhibitior | - | 0.4711 | 47.11% |
| P-glycoprotein substrate | - | 0.8733 | 87.33% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.6288 | 62.88% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.7534 | 75.34% |
| CYP2C8 inhibition | - | 0.7042 | 70.42% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | - | 0.5632 | 56.32% |
| Skin corrosion | - | 0.7815 | 78.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5422 | 54.22% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7582 | 75.82% |
| Acute Oral Toxicity (c) | III | 0.4423 | 44.23% |
| Estrogen receptor binding | + | 0.9133 | 91.33% |
| Androgen receptor binding | + | 0.5823 | 58.23% |
| Thyroid receptor binding | + | 0.7025 | 70.25% |
| Glucocorticoid receptor binding | + | 0.6699 | 66.99% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6105 | 61.05% |
| Fish aquatic toxicity | + | 0.9265 | 92.65% |
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 | 97.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.90% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.95% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.91% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.99% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.70% | 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 | 56673912 |
| LOTUS | LTS0081672 |
| wikiData | Q104907799 |