[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
| Internal ID | 1cc62030-ce01-49c6-ad52-90615793f979 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O12/c1-8-17(2)26(34)41-22-16-30(6,37)32-24(43-28(36)21-12-10-14-39-21)19(29(4,5)44-32)15-23(31(32,7)25(22)40-18(3)33)42-27(35)20-11-9-13-38-20/h9-14,17,19,22-25,37H,8,15-16H2,1-7H3/t17-,19-,22+,23+,24-,25+,30+,31-,32+/m1/s1 |
| InChI Key | SLYPSUCTWQLKSZ-ZBYKSGMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O12 |
| Molecular Weight | 616.70 g/mol |
| Exact Mass | 616.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ad47ffb0-8558-11ee-9c48-bd568b193998.jpg "2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5253 | 52.53% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | - | 0.2747 | 27.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.8529 | 85.29% |
| P-glycoprotein substrate | + | 0.5287 | 52.87% |
| CYP3A4 substrate | + | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5398 | 53.98% |
| CYP2C9 inhibition | - | 0.7762 | 77.62% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | + | 0.6704 | 67.04% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4660 | 46.60% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7193 | 71.93% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6823 | 68.23% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7805 | 78.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6865 | 68.65% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.7153 | 71.53% |
| Thyroid receptor binding | + | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.6878 | 68.78% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.8004 | 80.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 99.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.18% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.32% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.04% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.62% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.31% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
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 | 162901500 |
| LOTUS | LTS0240106 |
| wikiData | Q105255757 |