[5-Acetyloxy-12-(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 | 563ffbde-81ad-4fb4-8ee0-07a8ef23fcb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [5-acetyloxy-12-(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/C27H32O10/c1-15(28)34-19-10-11-25(4,31)27-21(36-23(30)18-9-7-13-33-18)16(24(2,3)37-27)14-20(26(19,27)5)35-22(29)17-8-6-12-32-17/h6-9,12-13,16,19-21,31H,10-11,14H2,1-5H3 |
| InChI Key | JBUYOXQZPWCCTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-12-(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/cc8fc820-85a2-11ee-9187-c9b1bfb0f741.jpg "2D Structure of [5-Acetyloxy-12-(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 | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.6835 | 68.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7212 | 72.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | - | 0.3520 | 35.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8010 | 80.10% |
| P-glycoprotein inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.6871 | 68.71% |
| CYP3A4 substrate | + | 0.7055 | 70.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5408 | 54.08% |
| CYP2C9 inhibition | - | 0.7896 | 78.96% |
| CYP2C19 inhibition | - | 0.8105 | 81.05% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.9743 | 97.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5216 | 52.16% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.6633 | 66.33% |
| Skin corrosion | - | 0.8655 | 86.55% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8845 | 88.45% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5650 | 56.50% |
| Acute Oral Toxicity (c) | III | 0.3934 | 39.34% |
| Estrogen receptor binding | + | 0.8226 | 82.26% |
| Androgen receptor binding | + | 0.6656 | 66.56% |
| Thyroid receptor binding | + | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.7716 | 77.16% |
| Aromatase binding | + | 0.7188 | 71.88% |
| PPAR gamma | + | 0.7301 | 73.01% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.07% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.91% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.91% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.47% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.32% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.37% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75018332 |
| LOTUS | LTS0239243 |
| wikiData | Q105124597 |