Falconensin C
| Internal ID | 3be3654d-3800-4382-9c54-8f216192c758 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(7R,8S,8aS)-8-acetyloxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-7-yl] 3,5-dichloro-2,4-dimethoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26Cl2O8/c1-7-8-15-9-14-10-17(29)25(4,23(34-13(3)28)16(14)11-33-15)35-24(30)18-12(2)19(26)22(32-6)20(27)21(18)31-5/h7-10,16,23H,11H2,1-6H3/b8-7+/t16-,23+,25+/m1/s1 |
| InChI Key | XFGRFSJPWSSRCF-CQZOSWGTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H26Cl2O8 |
| Molecular Weight | 525.40 g/mol |
| Exact Mass | 524.1004732 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| [(7R,8S,8aS)-8-acetyloxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-7-yl] 3,5-dichloro-2,4-dimethoxy-6-methylbenzoate |
| ((7R,8S,8aS)-8-acetyloxy-7-methyl-6-oxo-3-((E)-prop-1-enyl)-8,8a-dihydro-1H-isochromen-7-yl) 3,5-dichloro-2,4-dimethoxy-6-methylbenzoate |
| RefChem:139885 |
| 147614-35-5 |
| CHEBI:200066 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6290 | 62.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6157 | 61.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9853 | 98.53% |
| P-glycoprotein inhibitior | + | 0.8170 | 81.70% |
| P-glycoprotein substrate | - | 0.5495 | 54.95% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.6136 | 61.36% |
| CYP2C9 inhibition | - | 0.5280 | 52.80% |
| CYP2C19 inhibition | + | 0.6379 | 63.79% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | + | 0.6342 | 63.42% |
| CYP2C8 inhibition | + | 0.6427 | 64.27% |
| CYP inhibitory promiscuity | + | 0.7111 | 71.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Danger | 0.4442 | 44.42% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.7343 | 73.43% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7464 | 74.64% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7589 | 75.89% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.5677 | 56.77% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.6706 | 67.06% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.8566 | 85.66% |
| Aromatase binding | + | 0.6153 | 61.53% |
| PPAR gamma | + | 0.7726 | 77.26% |
| Honey bee toxicity | - | 0.7302 | 73.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.02% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.46% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.79% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.81% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.96% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.73% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.81% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.77% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10392094 |
| LOTUS | LTS0254585 |
| wikiData | Q75069063 |