6-O-desmethyldechlorogriseofulvin
| Internal ID | 74c8b367-eae9-46de-8e18-82cfad17f6d6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,5'R)-6-hydroxy-3',4-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-8-4-9(17)7-13(21-3)16(8)15(19)14-11(20-2)5-10(18)6-12(14)22-16/h5-8,18H,4H2,1-3H3/t8-,16+/m1/s1 |
| InChI Key | XDFGVAVOCNAUJB-BCTVWOGZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6-O-desmethyldechlorogriseofulvin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8021 | 80.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7062 | 70.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein substrate | - | 0.8138 | 81.38% |
| CYP3A4 substrate | + | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.8270 | 82.70% |
| CYP2D6 substrate | - | 0.7753 | 77.53% |
| CYP3A4 inhibition | - | 0.5572 | 55.72% |
| CYP2C9 inhibition | - | 0.8247 | 82.47% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.8695 | 86.95% |
| CYP1A2 inhibition | - | 0.6040 | 60.40% |
| CYP2C8 inhibition | - | 0.6228 | 62.28% |
| CYP inhibitory promiscuity | - | 0.5165 | 51.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4377 | 43.77% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.7695 | 76.95% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5582 | 55.82% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6879 | 68.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | II | 0.3633 | 36.33% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | - | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.6558 | 65.58% |
| Aromatase binding | - | 0.5245 | 52.45% |
| PPAR gamma | + | 0.5926 | 59.26% |
| Honey bee toxicity | - | 0.7884 | 78.84% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9531 | 95.31% |
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 | 99.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.00% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.14% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.15% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.81% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.40% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.35% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.26% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.37% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.08% | 97.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.07% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137636924 |
| LOTUS | LTS0053852 |
| wikiData | Q77511728 |