6-O-Methyl-2-deprenylrheediaxanthone B
| Internal ID | 3e90feb3-cc2b-4d05-8fa0-61da36e4b637 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 5,10-dihydroxy-9-methoxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)OC)O)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)OC)O)(C)C |
| InChI | InChI=1S/C19H18O6/c1-8-19(2,3)14-12(24-8)7-10(20)13-15(21)9-5-6-11(23-4)16(22)17(9)25-18(13)14/h5-8,20,22H,1-4H3 |
| InChI Key | DNYSLSNXLMFTTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 5,10-Dihydroxy-9-methoxy-1,1,2-trimethyl-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one |
| CHEBI:66366 |
| 6-O- methyl-2-deprenylrheediaxanthone B |
| Q27134913 |
| 5,10-dihydroxy-9-methoxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.6502 | 65.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8154 | 81.54% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5581 | 55.81% |
| P-glycoprotein inhibitior | - | 0.4909 | 49.09% |
| P-glycoprotein substrate | - | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 0.6279 | 62.79% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | + | 0.5105 | 51.05% |
| CYP2C9 inhibition | - | 0.7043 | 70.43% |
| CYP2C19 inhibition | + | 0.7206 | 72.06% |
| CYP2D6 inhibition | - | 0.5240 | 52.40% |
| CYP1A2 inhibition | + | 0.6925 | 69.25% |
| CYP2C8 inhibition | + | 0.4743 | 47.43% |
| CYP inhibitory promiscuity | + | 0.6404 | 64.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.3908 | 39.08% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.6853 | 68.53% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | + | 0.7163 | 71.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7688 | 76.88% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.5906 | 59.06% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.6427 | 64.27% |
| Thyroid receptor binding | + | 0.7369 | 73.69% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.8431 | 84.31% |
| PPAR gamma | + | 0.8947 | 89.47% |
| Honey bee toxicity | - | 0.8300 | 83.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9175 | 91.75% |
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 | 98.63% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.05% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.80% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.08% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.11% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.16% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.96% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.16% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 85.98% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.91% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.95% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.48% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.41% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.23% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.68% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11439282 |
| LOTUS | LTS0251927 |
| wikiData | Q27134913 |