3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
| Internal ID | 9df1270a-7629-48fb-a8bd-bc6449434bc2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones |
| IUPAC Name | 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(=C4)O)(C)C)O)O)OC)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(=C4)O)(C)C)O)O)OC)C |
| InChI | InChI=1S/C24H24O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,8-10,25-27H,7H2,1-5H3 |
| InChI Key | ZBWKLVPFBGEKNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O7 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one](https://plantaedb.com/storage/docs/compounds/2023/07/359-trihydroxy-8-methoxy-22-dimethyl-7-3-methylbut-2-enylpyrano32-bxanthen-6-one.jpg "2D Structure of 3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.6763 | 67.63% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6405 | 64.05% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8834 | 88.34% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7949 | 79.49% |
| P-glycoprotein inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein substrate | - | 0.6369 | 63.69% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.8288 | 82.88% |
| CYP2C9 inhibition | + | 0.7023 | 70.23% |
| CYP2C19 inhibition | + | 0.8652 | 86.52% |
| CYP2D6 inhibition | - | 0.5195 | 51.95% |
| CYP1A2 inhibition | + | 0.6458 | 64.58% |
| CYP2C8 inhibition | + | 0.5969 | 59.69% |
| CYP inhibitory promiscuity | + | 0.8226 | 82.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.5590 | 55.90% |
| Skin irritation | - | 0.7295 | 72.95% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8517 | 85.17% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | + | 0.8942 | 89.42% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.8541 | 85.41% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.6393 | 63.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 99.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.04% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.98% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.48% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.72% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.21% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.36% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.77% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.20% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.04% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.51% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.92% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.44% | 94.42% |
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compound!
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