(6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | cc2ebc89-9b96-42cf-ab37-352713dc29b3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20+,21+,23-/m0/s1 |
| InChI Key | GAIVGINVGXHEIA-AHCAUQRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c7b4cfb0-845b-11ee-87a3-b3ada7e1ba23.jpg "2D Structure of (6aR,9S,9aS)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6112 | 61.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8005 | 80.05% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein substrate | - | 0.5829 | 58.29% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.5117 | 51.17% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.6776 | 67.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5260 | 52.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4789 | 47.89% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.5282 | 52.82% |
| Skin corrosion | - | 0.8872 | 88.72% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8687 | 86.87% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5458 | 54.58% |
| skin sensitisation | - | 0.6791 | 67.91% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | + | 0.8156 | 81.56% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.6809 | 68.09% |
| Aromatase binding | - | 0.5392 | 53.92% |
| PPAR gamma | - | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6147 | 61.47% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
501.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.15% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.86% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.03% | 94.80% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.12% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.08% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.55% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.07% | 80.00% |
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 | 163091239 |
| LOTUS | LTS0264950 |
| wikiData | Q105005428 |