Globosuxanthone B
| Internal ID | 47eccbaa-748d-45b7-bf26-7ca7ead1694c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1 |
| InChI Key | DKCFLWCWQILBFZ-DRZCJDIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O8 |
| Molecular Weight | 336.29 g/mol |
| Exact Mass | 336.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEBI:68713 |
| Q27137133 |
| 1R*,2R*,8-trihydroxy-3S*-methoxy-1,2,3,4-tetrahydroxanthenone-1-carboxylic acid ester |
| rel-methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8582 | 85.82% |
| Caco-2 | - | 0.5287 | 52.87% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6454 | 64.54% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein substrate | - | 0.5349 | 53.49% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.5615 | 56.15% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.8996 | 89.96% |
| CYP2C9 inhibition | - | 0.9386 | 93.86% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | + | 0.5123 | 51.23% |
| CYP2C8 inhibition | - | 0.6909 | 69.09% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7349 | 73.49% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9149 | 91.49% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5860 | 58.60% |
| Acute Oral Toxicity (c) | III | 0.5024 | 50.24% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.5890 | 58.90% |
| Thyroid receptor binding | - | 0.5088 | 50.88% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | + | 0.6732 | 67.32% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.67% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.19% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.26% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.25% | 92.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.28% | 93.99% |
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 | 71768066 |
| LOTUS | LTS0053263 |
| wikiData | Q27137133 |