7,9,12-Trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
| Internal ID | 8134c76c-25df-459e-9857-dc9242f04904 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 7,9,12-trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one |
| SMILES (Canonical) | CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4C(C)(C)C=C)O)O)C |
| SMILES (Isomeric) | CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4C(C)(C)C=C)O)O)C |
| InChI | InChI=1S/C23H22O6/c1-6-22(2,3)16-14(25)10-13(24)15-17(26)12-9-11-7-8-23(4,5)29-19(11)18(27)20(12)28-21(15)16/h6-10,24-25,27H,1H2,2-5H3 |
| InChI Key | QFSGTBDQOWXCHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O6 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,9,12-Trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7912-trihydroxy-22-dimethyl-10-2-methylbut-3-en-2-ylpyrano32-bxanthen-6-one.jpg "2D Structure of 7,9,12-Trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.5981 | 59.81% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6947 | 69.47% |
| P-glycoprotein inhibitior | + | 0.6512 | 65.12% |
| P-glycoprotein substrate | - | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | + | 0.6446 | 64.46% |
| CYP2C9 inhibition | - | 0.5930 | 59.30% |
| CYP2C19 inhibition | - | 0.5615 | 56.15% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | + | 0.5483 | 54.83% |
| CYP inhibitory promiscuity | + | 0.5841 | 58.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.6323 | 63.23% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.8789 | 87.89% |
| Ames mutagenesis | + | 0.5736 | 57.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4346 | 43.46% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6539 | 65.39% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6312 | 63.12% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | + | 0.8554 | 85.54% |
| Androgen receptor binding | + | 0.6081 | 60.81% |
| Thyroid receptor binding | + | 0.7868 | 78.68% |
| Glucocorticoid receptor binding | + | 0.8007 | 80.07% |
| Aromatase binding | + | 0.8337 | 83.37% |
| PPAR gamma | + | 0.8379 | 83.79% |
| Honey bee toxicity | - | 0.8128 | 81.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.47% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.85% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.10% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.05% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.38% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.14% | 94.42% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.15% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.05% | 80.78% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.55% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162845645 |
| LOTUS | LTS0127785 |
| wikiData | Q104246519 |