Floricolin C
| Internal ID | 32c8dc02-1be3-4679-af03-5b7c7c059df5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-(2-hydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | COC1=C(C(=O)C=C(C1=O)C2=CC=CC=C2)C3=CC=CC=C3O |
| SMILES (Isomeric) | COC1=C(C(=O)C=C(C1=O)C2=CC=CC=C2)C3=CC=CC=C3O |
| InChI | InChI=1S/C19H14O4/c1-23-19-17(13-9-5-6-10-15(13)20)16(21)11-14(18(19)22)12-7-3-2-4-8-12/h2-11,20H,1H3 |
| InChI Key | RXMHSLQCQYYUDN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H14O4 |
| Molecular Weight | 306.30 g/mol |
| Exact Mass | 306.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-(2-hydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione |
| RefChem:140739 |
| CHEMBL3918879 |
| CHEBI:205725 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5875 | 58.75% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8819 | 88.19% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4930 | 49.30% |
| P-glycoprotein inhibitior | - | 0.6317 | 63.17% |
| P-glycoprotein substrate | - | 0.8912 | 89.12% |
| CYP3A4 substrate | - | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | + | 0.6104 | 61.04% |
| CYP2C19 inhibition | + | 0.7279 | 72.79% |
| CYP2D6 inhibition | - | 0.8913 | 89.13% |
| CYP1A2 inhibition | + | 0.8409 | 84.09% |
| CYP2C8 inhibition | - | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | + | 0.7134 | 71.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7378 | 73.78% |
| Carcinogenicity (trinary) | Non-required | 0.5493 | 54.93% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.8538 | 85.38% |
| Skin irritation | - | 0.6980 | 69.80% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7496 | 74.96% |
| Micronuclear | + | 0.7633 | 76.33% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6461 | 64.61% |
| Acute Oral Toxicity (c) | III | 0.4426 | 44.26% |
| Estrogen receptor binding | + | 0.9190 | 91.90% |
| Androgen receptor binding | + | 0.7880 | 78.80% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | + | 0.7663 | 76.63% |
| PPAR gamma | + | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.20% | 95.72% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.20% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.12% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.11% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.84% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.34% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.83% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.38% | 96.09% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.35% | 91.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.28% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.21% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524293 |
| LOTUS | LTS0182268 |
| wikiData | Q104197037 |