[5-Acetyloxy-4,12-bis(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
| Internal ID | 00458555-ac9b-4ae9-abfb-5072b5452ebd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [5-acetyloxy-4,12-bis(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H34O13/c1-17(33)41-25-22(42-26(34)19-9-6-12-38-19)16-30(4,37)32-24(44-28(36)21-11-8-14-40-21)18(29(2,3)45-32)15-23(31(25,32)5)43-27(35)20-10-7-13-39-20/h6-14,18,22-25,37H,15-16H2,1-5H3 |
| InChI Key | YGJUWPJFQDTWFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H34O13 |
| Molecular Weight | 626.60 g/mol |
| Exact Mass | 626.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-4,12-bis(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4573ef30-868c-11ee-8c35-01415e6cbb78.jpg "2D Structure of [5-Acetyloxy-4,12-bis(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.7802 | 78.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | - | 0.2455 | 24.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | + | 0.8565 | 85.65% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | + | 0.6904 | 69.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6059 | 60.59% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.8945 | 89.45% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | + | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4125 | 41.25% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7199 | 71.99% |
| Skin corrosion | - | 0.8976 | 89.76% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9126 | 91.26% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6299 | 62.99% |
| Acute Oral Toxicity (c) | III | 0.4796 | 47.96% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.6683 | 66.83% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.13% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.77% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.43% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
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 | 75018333 |
| LOTUS | LTS0224564 |
| wikiData | Q105348122 |