Thysanone
| Internal ID | cfc5576e-f47f-40d1-8bf1-b27798234f4d |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC1CC2=C(C(O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| SMILES (Isomeric) | C[C@H]1CC2=C([C@@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| InChI | InChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1 |
| InChI Key | NNXPHSFVRRTOJM-OVZGEXIGSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C14H12O6 |
| Molecular Weight | 276.24 g/mol |
| Exact Mass | 276.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (-)-Thysanone |
| 233279-24-8 |
| (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| CHEMBL596082 |
| DTXSID70438311 |
| CHEBI:168200 |
| LMPK13030001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.5697 | 56.97% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7009 | 70.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.8625 | 86.25% |
| CYP3A4 substrate | + | 0.5159 | 51.59% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | + | 0.5488 | 54.88% |
| CYP2C9 inhibition | + | 0.7585 | 75.85% |
| CYP2C19 inhibition | - | 0.5345 | 53.45% |
| CYP2D6 inhibition | - | 0.7524 | 75.24% |
| CYP1A2 inhibition | - | 0.5305 | 53.05% |
| CYP2C8 inhibition | - | 0.8713 | 87.13% |
| CYP inhibitory promiscuity | + | 0.5093 | 50.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4387 | 43.87% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.7660 | 76.60% |
| Skin irritation | - | 0.5859 | 58.59% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7817 | 78.17% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.7135 | 71.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6412 | 64.12% |
| Acute Oral Toxicity (c) | I | 0.4682 | 46.82% |
| Estrogen receptor binding | + | 0.7293 | 72.93% |
| Androgen receptor binding | + | 0.5870 | 58.70% |
| Thyroid receptor binding | - | 0.5740 | 57.40% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | - | 0.5908 | 59.08% |
| PPAR gamma | + | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.8699 | 86.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 97.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.31% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.29% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.71% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.93% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.51% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10333648 |
| LOTUS | LTS0018155 |
| wikiData | Q44284272 |