Comazaphilone H
| Internal ID | b0e0505f-6f62-4853-8fde-7165c205447d |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CCCC1=CC2=C(CO1)C(=O)C(C(C2)OC(=O)C3=C(C=C(C=C3C)O)OC)(C)O |
| SMILES (Isomeric) | CCCC1=CC2=C(CO1)C(=O)[C@@](C(C2)OC(=O)C3=C(C=C(C=C3C)O)OC)(C)O |
| InChI | InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(22(3,26)20(24)16(13)11-28-15)29-21(25)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23,26H,5-6,9,11H2,1-4H3/t18?,22-/m0/s1 |
| InChI Key | FVBTYKMKTPOXOF-YSYXNDDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.6537 | 65.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8541 | 85.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.8416 | 84.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6614 | 66.14% |
| BSEP inhibitior | - | 0.6125 | 61.25% |
| P-glycoprotein inhibitior | + | 0.6140 | 61.40% |
| P-glycoprotein substrate | + | 0.6260 | 62.60% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.6319 | 63.19% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.6247 | 62.47% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | + | 0.6766 | 67.66% |
| CYP2C8 inhibition | + | 0.6449 | 64.49% |
| CYP inhibitory promiscuity | - | 0.6865 | 68.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6864 | 68.64% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9377 | 93.77% |
| Skin irritation | - | 0.6914 | 69.14% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4087 | 40.87% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.3573 | 35.73% |
| Estrogen receptor binding | + | 0.8414 | 84.14% |
| Androgen receptor binding | - | 0.5502 | 55.02% |
| Thyroid receptor binding | + | 0.7438 | 74.38% |
| Glucocorticoid receptor binding | + | 0.7970 | 79.70% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | + | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.18% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.82% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.81% | 92.94% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.20% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.82% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.23% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.34% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.89% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.53% | 94.42% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.50% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.41% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.70% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720738 |
| LOTUS | LTS0043273 |
| wikiData | Q105002248 |