6,10,11-Trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
| Internal ID | b062673b-92db-48a2-bd97-b77743c97ef7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | 6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O6/c1-6-22(2,3)15-18(27)14-16(25)11-7-8-13(24)17(26)21(11)28-19(14)12-9-10-23(4,5)29-20(12)15/h6-10,24,26-27H,1H2,2-5H3 |
| InChI Key | BAQLZXBGJKTVNJ-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 6,10,11-Trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/61011-trihydroxy-33-dimethyl-5-2-methylbut-3-en-2-ylpyrano23-cxanthen-7-one.jpg "2D Structure of 6,10,11-Trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7134 | 71.34% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 0.5623 | 56.23% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9803 | 98.03% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7929 | 79.29% |
| P-glycoprotein inhibitior | + | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.6270 | 62.70% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.5942 | 59.42% |
| CYP2C9 inhibition | - | 0.7395 | 73.95% |
| CYP2C19 inhibition | - | 0.6173 | 61.73% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | + | 0.6207 | 62.07% |
| CYP2C8 inhibition | + | 0.5381 | 53.81% |
| CYP inhibitory promiscuity | - | 0.6656 | 66.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.6708 | 67.08% |
| Skin irritation | - | 0.6835 | 68.35% |
| Skin corrosion | - | 0.8770 | 87.70% |
| Ames mutagenesis | + | 0.6436 | 64.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6070 | 60.70% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6622 | 66.22% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6249 | 62.49% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.7978 | 79.78% |
| Glucocorticoid receptor binding | + | 0.8682 | 86.82% |
| Aromatase binding | + | 0.8147 | 81.47% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 99.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.52% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.78% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.81% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.63% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.29% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.94% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.10% | 85.30% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.63% | 80.78% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.28% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162933276 |
| LOTUS | LTS0189867 |
| wikiData | Q104399341 |