Dictyosporixanthone B
| Internal ID | 3c4c8d2a-1266-476f-b33a-e8534cd85461 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 8-hydroxy-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]xanthen-9-one |
| SMILES (Canonical) | CC1CC(OC1=O)C2=C3C(=CC(=C2)C)OC4=CC=CC(=C4C3=O)O |
| SMILES (Isomeric) | C[C@H]1C[C@H](OC1=O)C2=C3C(=CC(=C2)C)OC4=CC=CC(=C4C3=O)O |
| InChI | InChI=1S/C19H16O5/c1-9-6-11(14-8-10(2)19(22)24-14)16-15(7-9)23-13-5-3-4-12(20)17(13)18(16)21/h3-7,10,14,20H,8H2,1-2H3/t10-,14-/m0/s1 |
| InChI Key | VXROYXNAGKBDKJ-HZMBPMFUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 8-hydroxy-3-methyl-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]xanthen-9-one |
| 8-hydroxy-3-methyl-1-((2S,4S)-4-methyl-5-oxooxolan-2-yl)xanthen-9-one |
| RefChem:133220 |
| CHEBI:222942 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.8079 | 80.79% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.8794 | 87.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5667 | 56.67% |
| P-glycoprotein inhibitior | + | 0.6441 | 64.41% |
| P-glycoprotein substrate | - | 0.6348 | 63.48% |
| CYP3A4 substrate | + | 0.6044 | 60.44% |
| CYP2C9 substrate | + | 0.8809 | 88.09% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.6448 | 64.48% |
| CYP2C9 inhibition | - | 0.5178 | 51.78% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.7766 | 77.66% |
| CYP2C8 inhibition | - | 0.6062 | 60.62% |
| CYP inhibitory promiscuity | - | 0.8871 | 88.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3799 | 37.99% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.7773 | 77.73% |
| Skin irritation | - | 0.6869 | 68.69% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8881 | 88.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6272 | 62.72% |
| Acute Oral Toxicity (c) | III | 0.4421 | 44.21% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.8284 | 82.84% |
| Thyroid receptor binding | - | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | + | 0.7934 | 79.34% |
| Aromatase binding | + | 0.5755 | 57.55% |
| PPAR gamma | + | 0.8505 | 85.05% |
| Honey bee toxicity | - | 0.9203 | 92.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.18% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.75% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.73% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.70% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.86% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.06% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720774 |
| LOTUS | LTS0170118 |
| wikiData | Q105298719 |