(3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
| Internal ID | 28dbc296-31d5-4aeb-a4e2-b2cceab9ab08 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones |
| IUPAC Name | (3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| SMILES (Canonical) | CC1(C(CC2=C(C(=C3C(=C2O1)C(=O)C4=C(O3)C(=C(C=C4)O)O)C(C)(C)C=C)O)O)C |
| SMILES (Isomeric) | CC1([C@@H](CC2=C(C(=C3C(=C2O1)C(=O)C4=C(O3)C(=C(C=C4)O)O)C(C)(C)C=C)O)O)C |
| InChI | InChI=1S/C23H24O7/c1-6-22(2,3)15-17(27)11-9-13(25)23(4,5)30-19(11)14-16(26)10-7-8-12(24)18(28)20(10)29-21(14)15/h6-8,13,24-25,27-28H,1,9H2,2-5H3/t13-/m1/s1 |
| InChI Key | ANEGWFDHDHYTBO-CYBMUJFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O7 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e7284e0-85fc-11ee-b3d0-ff8cccf12eeb.jpg "2D Structure of (3R)-3,5,8,9-tetrahydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[2,3-a]xanthen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.6723 | 67.23% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6355 | 63.55% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4528 | 45.28% |
| P-glycoprotein inhibitior | - | 0.5679 | 56.79% |
| P-glycoprotein substrate | - | 0.5291 | 52.91% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7696 | 76.96% |
| CYP3A4 inhibition | - | 0.7576 | 75.76% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7802 | 78.02% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.6215 | 62.15% |
| CYP2C8 inhibition | + | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | - | 0.9279 | 92.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.6059 | 60.59% |
| Skin irritation | - | 0.6987 | 69.87% |
| Skin corrosion | - | 0.8742 | 87.42% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3911 | 39.11% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6779 | 67.79% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5819 | 58.19% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | + | 0.8757 | 87.57% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | + | 0.8522 | 85.22% |
| Aromatase binding | + | 0.8269 | 82.69% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.7682 | 76.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.70% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.82% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.20% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.88% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.81% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.90% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.37% | 92.94% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.35% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163038438 |
| LOTUS | LTS0186812 |
| wikiData | Q104915088 |