Allanxanthone B
| Internal ID | b2a7cc1c-43ba-409a-961d-0385de76156e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 10-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O6/c1-15(2)7-6-8-16(3)9-10-17-19(29)13-22-24(25(17)31)26(32)23-18-11-12-28(4,5)34-27(18)20(30)14-21(23)33-22/h7,9,11-14,29-31H,6,8,10H2,1-5H3/b16-9+ |
| InChI Key | VXBRNANXWNQRCY-CXUHLZMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H30O6 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 10-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.6631 | 66.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.8543 | 85.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | + | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | + | 0.8179 | 81.79% |
| P-glycoprotein substrate | - | 0.6268 | 62.68% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.7492 | 74.92% |
| CYP2C9 inhibition | - | 0.5504 | 55.04% |
| CYP2C19 inhibition | - | 0.5874 | 58.74% |
| CYP2D6 inhibition | - | 0.8547 | 85.47% |
| CYP1A2 inhibition | + | 0.6131 | 61.31% |
| CYP2C8 inhibition | + | 0.5427 | 54.27% |
| CYP inhibitory promiscuity | - | 0.5434 | 54.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7938 | 79.38% |
| Skin irritation | - | 0.7102 | 71.02% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5430 | 54.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8136 | 81.36% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7539 | 75.39% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8620 | 86.20% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | + | 0.8696 | 86.96% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | + | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | + | 0.8354 | 83.54% |
| Aromatase binding | + | 0.7404 | 74.04% |
| PPAR gamma | + | 0.8613 | 86.13% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.74% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.05% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.47% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.55% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.87% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.04% | 80.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.91% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.36% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.45% | 96.90% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.27% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11328706 |
| LOTUS | LTS0201945 |
| wikiData | Q105298408 |