Comazaphilone F
| Internal ID | df01ed1e-493b-4cd0-a42e-dede300d4b57 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h7-8,16,23-24,27H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1 |
| InChI Key | YEZGTQVFNLLEEE-OPAMFIHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:70015 |
| CHEMBL1689200 |
| Q27138356 |
| (6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
| [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate |
| rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | + | 0.5093 | 50.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8647 | 86.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.8437 | 84.37% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8010 | 80.10% |
| P-glycoprotein inhibitior | - | 0.4879 | 48.79% |
| P-glycoprotein substrate | + | 0.5672 | 56.72% |
| CYP3A4 substrate | + | 0.6564 | 65.64% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | - | 0.8109 | 81.09% |
| CYP2C19 inhibition | - | 0.6119 | 61.19% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | + | 0.6636 | 66.36% |
| CYP2C8 inhibition | + | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6905 | 69.05% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8910 | 89.10% |
| Acute Oral Toxicity (c) | III | 0.3715 | 37.15% |
| Estrogen receptor binding | + | 0.8547 | 85.47% |
| Androgen receptor binding | - | 0.5490 | 54.90% |
| Thyroid receptor binding | + | 0.6955 | 69.55% |
| Glucocorticoid receptor binding | + | 0.7888 | 78.88% |
| Aromatase binding | + | 0.5888 | 58.88% |
| PPAR gamma | + | 0.6884 | 68.84% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 99.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.78% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.20% | 95.64% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.97% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.03% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.17% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.52% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.02% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.69% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.88% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.85% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.83% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.51% | 94.42% |
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 | 51041755 |
| LOTUS | LTS0201870 |
| wikiData | Q27138356 |