4,7,8-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one
| Internal ID | 3eb1b332-d31b-41d0-be13-0b87f7478c74 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 4,7,8-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)(C)C |
| InChI | InChI=1S/C18H16O6/c1-7-18(2,3)15-13(23-7)6-12-14(17(15)22)16(21)8-4-9(19)10(20)5-11(8)24-12/h4-7,19-20,22H,1-3H3 |
| InChI Key | IFCULYNDSJXCHZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,7,8-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/478-trihydroxy-233-trimethyl-2h-furo32-bxanthen-5-one.jpg "2D Structure of 4,7,8-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | + | 0.5816 | 58.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8149 | 81.49% |
| OATP2B1 inhibitior | - | 0.5637 | 56.37% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7822 | 78.22% |
| P-glycoprotein inhibitior | - | 0.7417 | 74.17% |
| P-glycoprotein substrate | - | 0.6508 | 65.08% |
| CYP3A4 substrate | + | 0.5778 | 57.78% |
| CYP2C9 substrate | - | 0.6371 | 63.71% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7756 | 77.56% |
| CYP2C9 inhibition | - | 0.7056 | 70.56% |
| CYP2C19 inhibition | - | 0.6356 | 63.56% |
| CYP2D6 inhibition | - | 0.8160 | 81.60% |
| CYP1A2 inhibition | + | 0.7874 | 78.74% |
| CYP2C8 inhibition | - | 0.7528 | 75.28% |
| CYP inhibitory promiscuity | - | 0.6155 | 61.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4821 | 48.21% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.6640 | 66.40% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6871 | 68.71% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7684 | 76.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8789 | 87.89% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.7529 | 75.29% |
| Androgen receptor binding | + | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.6371 | 63.71% |
| Glucocorticoid receptor binding | + | 0.8752 | 87.52% |
| Aromatase binding | + | 0.8248 | 82.48% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.8050 | 80.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 98.58% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.09% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.32% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.11% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.22% | 94.42% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.71% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.08% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.27% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.10% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
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 | 163192794 |
| LOTUS | LTS0046212 |
| wikiData | Q105112087 |