Floricolin S
| Internal ID | 7e9c8525-9d0e-4574-aa9b-51565cd62465 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 1,3,4-trimethoxy-2-(4-methoxyphenyl)-5-phenylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O4/c1-23-17-12-10-16(11-13-17)20-19(24-2)14-18(15-8-6-5-7-9-15)21(25-3)22(20)26-4/h5-14H,1-4H3 |
| InChI Key | WCTFDPFXPSTRGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL4210644 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.9243 | 92.43% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8626 | 86.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | + | 0.7646 | 76.46% |
| P-glycoprotein substrate | - | 0.9400 | 94.00% |
| CYP3A4 substrate | - | 0.5120 | 51.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4320 | 43.20% |
| CYP3A4 inhibition | - | 0.6239 | 62.39% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | + | 0.7081 | 70.81% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | + | 0.8291 | 82.91% |
| CYP2C8 inhibition | + | 0.7777 | 77.77% |
| CYP inhibitory promiscuity | + | 0.8380 | 83.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7350 | 73.50% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | + | 0.7895 | 78.95% |
| Skin irritation | - | 0.8472 | 84.72% |
| Skin corrosion | - | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8446 | 84.46% |
| Micronuclear | - | 0.5467 | 54.67% |
| Hepatotoxicity | - | 0.5165 | 51.65% |
| skin sensitisation | - | 0.9173 | 91.73% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.9196 | 91.96% |
| Androgen receptor binding | + | 0.9361 | 93.61% |
| Thyroid receptor binding | + | 0.8127 | 81.27% |
| Glucocorticoid receptor binding | + | 0.8481 | 84.81% |
| Aromatase binding | + | 0.7975 | 79.75% |
| PPAR gamma | + | 0.5630 | 56.30% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9714 | 97.14% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 95.39% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.82% | 93.31% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.56% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.19% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.95% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.00% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.14% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.06% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.76% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.58% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.89% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.72% | 98.75% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.16% | 92.08% |
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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| PubChem | 139590136 |
| LOTUS | LTS0199751 |
| wikiData | Q104200105 |