(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | 271c51e0-0c9d-4ec5-96a8-62a88365fa94 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27BrO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-10,12,17-19H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17?,18-,19-,23+/m0/s1 |
| InChI Key | BJPDUUWGUBYYMZ-HPTMPGDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H27BrO5 |
| Molecular Weight | 463.40 g/mol |
| Exact Mass | 462.10419 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0969be50-870e-11ee-ad0f-7792bb3d0b8a.jpg "2D Structure of (6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5278 | 52.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5091 | 50.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | + | 0.6495 | 64.95% |
| P-glycoprotein substrate | - | 0.5152 | 51.52% |
| CYP3A4 substrate | + | 0.6341 | 63.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.7082 | 70.82% |
| CYP2C9 inhibition | - | 0.5781 | 57.81% |
| CYP2C19 inhibition | - | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7089 | 70.89% |
| CYP2C8 inhibition | + | 0.4825 | 48.25% |
| CYP inhibitory promiscuity | + | 0.6061 | 60.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9510 | 95.10% |
| Carcinogenicity (trinary) | Danger | 0.5467 | 54.67% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.6177 | 61.77% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8097 | 80.97% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6293 | 62.93% |
| skin sensitisation | - | 0.7495 | 74.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | + | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.6807 | 68.07% |
| Aromatase binding | - | 0.5220 | 52.20% |
| PPAR gamma | + | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.43% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.49% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.72% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.24% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.93% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.41% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.68% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.98% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.88% | 96.77% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.66% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.92% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.62% | 89.05% |
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 | 6475613 |
| LOTUS | LTS0111365 |
| wikiData | Q105100774 |