7,8-Dideoxy-6-oxogriseorhodin C
| Internal ID | 6a8e046b-5f96-4dc2-9d6d-3c7839d8b7fe |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | 4',9',10-trihydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-3',5',8',9-tetrone |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(CC3)C(=O)C5=C(C6=C(C(=C5O4)O)C(=O)C(=CC6=O)OC)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(CC3)C(=O)C5=C(C6=C(C(=C5O4)O)C(=O)C(=CC6=O)OC)O |
| InChI | InChI=1S/C25H16O11/c1-8-5-10-6-9-3-4-25(35-21(9)19(29)13(10)24(32)34-8)23(31)16-18(28)14-11(26)7-12(33-2)17(27)15(14)20(30)22(16)36-25/h5-7,28-30H,3-4H2,1-2H3 |
| InChI Key | NIHLMIADSHAEBH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H16O11 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.06926132 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 7,8-Dideoxy-6-oxo-griseorhodin C |
| 4',9',10-trihydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-benzo[f][1]benzofuran]-3',5',8',9-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8655 | 86.55% |
| Caco-2 | - | 0.7745 | 77.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8518 | 85.18% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7285 | 72.85% |
| P-glycoprotein inhibitior | + | 0.5782 | 57.82% |
| P-glycoprotein substrate | - | 0.6503 | 65.03% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | + | 0.8200 | 82.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6668 | 66.68% |
| CYP2C9 inhibition | - | 0.6163 | 61.63% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.7568 | 75.68% |
| CYP1A2 inhibition | - | 0.5852 | 58.52% |
| CYP2C8 inhibition | + | 0.6068 | 60.68% |
| CYP inhibitory promiscuity | - | 0.5228 | 52.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8314 | 83.14% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3754 | 37.54% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | I | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | - | 0.5719 | 57.19% |
| Glucocorticoid receptor binding | + | 0.8440 | 84.40% |
| Aromatase binding | + | 0.6601 | 66.01% |
| PPAR gamma | + | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9497 | 94.97% |
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 | 98.82% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.14% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.13% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.40% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.93% | 92.68% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.83% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.32% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.62% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.78% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.48% | 98.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.81% | 94.42% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.51% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9870278 |
| LOTUS | LTS0165396 |
| wikiData | Q105179816 |