(4,6-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3-yl) acetate
| Internal ID | a97ff494-08ae-45bc-9b5c-b418df7f0c98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (4,6-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-8-5-6-10-12(8)14-13(11(19)7-16(10,3)21)17(4,15(20)22-14)23-9(2)18/h5,10-14,19,21H,6-7H2,1-4H3 |
| InChI Key | OSYVGGQYMXVRNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4,6-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/46-dihydroxy-369-trimethyl-2-oxo-456a79a9b-hexahydro-3ah-azuleno45-bfuran-3-yl-acetate.jpg "2D Structure of (4,6-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | - | 0.5988 | 59.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8382 | 83.82% |
| P-glycoprotein inhibitior | - | 0.7460 | 74.60% |
| P-glycoprotein substrate | - | 0.6034 | 60.34% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | - | 0.7926 | 79.26% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.7107 | 71.07% |
| CYP2C8 inhibition | - | 0.8119 | 81.19% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5065 | 50.65% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.5696 | 56.96% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6195 | 61.95% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7154 | 71.54% |
| skin sensitisation | - | 0.7901 | 79.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7078 | 70.78% |
| Acute Oral Toxicity (c) | III | 0.3522 | 35.22% |
| Estrogen receptor binding | + | 0.7613 | 76.13% |
| Androgen receptor binding | + | 0.5657 | 56.57% |
| Thyroid receptor binding | + | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.6866 | 68.66% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.7244 | 72.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.39% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.43% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.25% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.91% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.58% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.38% | 89.63% |
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 | 162944456 |
| LOTUS | LTS0034426 |
| wikiData | Q105199401 |