Isorotiorin
| Internal ID | 9b25e345-2313-455a-84a7-130f786e8a81 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR)-9-acetyl-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/C23H28O5/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/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1 |
| InChI Key | MUZXNENCXNWLKC-SRGKMVLISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 34696-07-6 |
| 6H-Furo(2,3-h)-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-6a-methyl-, (6aR) |
| 6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-[1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-6a-methyl-, (6aR) |
| (6aR)-9-acetyl-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 | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7158 | 71.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | + | 0.7230 | 72.30% |
| P-glycoprotein substrate | + | 0.5217 | 52.17% |
| CYP3A4 substrate | + | 0.6283 | 62.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.6135 | 61.35% |
| CYP2C9 inhibition | - | 0.6641 | 66.41% |
| CYP2C19 inhibition | - | 0.7189 | 71.89% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.6374 | 63.74% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | + | 0.5680 | 56.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4064 | 40.64% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.5574 | 55.74% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8528 | 85.28% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5543 | 55.43% |
| skin sensitisation | - | 0.7126 | 71.26% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6618 | 66.18% |
| Estrogen receptor binding | + | 0.8497 | 84.97% |
| Androgen receptor binding | + | 0.7420 | 74.20% |
| Thyroid receptor binding | + | 0.6651 | 66.51% |
| Glucocorticoid receptor binding | + | 0.7072 | 70.72% |
| Aromatase binding | + | 0.5319 | 53.19% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.61% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.25% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.76% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.28% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.73% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.77% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.34% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.93% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.04% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.07% | 90.08% |
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 | 6451070 |
| LOTUS | LTS0233412 |
| wikiData | Q105172878 |