Toxyloxanthone D
| Internal ID | 37bb02aa-4ca1-4f6f-bd37-4f6efe177daf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 1,3,5,6-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)xanthen-9-one |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C |
| InChI | InChI=1S/C23H24O6/c1-11(2)5-7-13-9-15-21(27)18-17(29-23(15)22(28)19(13)25)10-16(24)14(20(18)26)8-6-12(3)4/h5-6,9-10,24-26,28H,7-8H2,1-4H3 |
| InChI Key | HYEUTPGCGSJHQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 50906-63-3 |
| 1,3,5,6-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)xanthen-9-one |
| (+)-2,3-Dihydro-4,8,9-trihydroxy-2,3,3-trimethyl-5H-furo[3,2-b]xanthen-5-one |
| FS-7497 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9465 | 94.65% |
| Caco-2 | - | 0.7503 | 75.03% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5218 | 52.18% |
| OATP2B1 inhibitior | + | 0.5859 | 58.59% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7324 | 73.24% |
| P-glycoprotein inhibitior | - | 0.5315 | 53.15% |
| P-glycoprotein substrate | - | 0.7612 | 76.12% |
| CYP3A4 substrate | + | 0.5162 | 51.62% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.7973 | 79.73% |
| CYP2C9 inhibition | + | 0.7988 | 79.88% |
| CYP2C19 inhibition | + | 0.7334 | 73.34% |
| CYP2D6 inhibition | + | 0.5063 | 50.63% |
| CYP1A2 inhibition | + | 0.8535 | 85.35% |
| CYP2C8 inhibition | - | 0.6936 | 69.36% |
| CYP inhibitory promiscuity | + | 0.7829 | 78.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7043 | 70.43% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.5158 | 51.58% |
| Skin irritation | - | 0.7006 | 70.06% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5305 | 53.05% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7155 | 71.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8416 | 84.16% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | + | 0.9061 | 90.61% |
| Androgen receptor binding | + | 0.6715 | 67.15% |
| Thyroid receptor binding | + | 0.5208 | 52.08% |
| Glucocorticoid receptor binding | + | 0.8201 | 82.01% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.9246 | 92.46% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.53% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.52% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.24% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.02% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.66% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.65% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71438022 |
| LOTUS | LTS0151665 |
| wikiData | Q105035279 |