Floricolin R
| Internal ID | 99ae885f-8684-4b9d-90b0-f40d7e2bacfc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 3,4-dimethoxy-2-(4-methoxyphenyl)-5-phenylphenol |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C=C(C(=C2OC)OC)C3=CC=CC=C3)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C=C(C(=C2OC)OC)C3=CC=CC=C3)O |
| InChI | InChI=1S/C21H20O4/c1-23-16-11-9-15(10-12-16)19-18(22)13-17(14-7-5-4-6-8-14)20(24-2)21(19)25-3/h4-13,22H,1-3H3 |
| InChI Key | CTOCZSBIIZIHFB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O4 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL4215595 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.8701 | 87.01% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8847 | 88.47% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9003 | 90.03% |
| P-glycoprotein inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein substrate | - | 0.9643 | 96.43% |
| CYP3A4 substrate | - | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.7715 | 77.15% |
| CYP2C9 inhibition | - | 0.9415 | 94.15% |
| CYP2C19 inhibition | + | 0.5994 | 59.94% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | + | 0.5492 | 54.92% |
| CYP2C8 inhibition | + | 0.7421 | 74.21% |
| CYP inhibitory promiscuity | + | 0.6534 | 65.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.5469 | 54.69% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | + | 0.7938 | 79.38% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6253 | 62.53% |
| Acute Oral Toxicity (c) | III | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.9145 | 91.45% |
| Androgen receptor binding | + | 0.9211 | 92.11% |
| Thyroid receptor binding | + | 0.8565 | 85.65% |
| Glucocorticoid receptor binding | + | 0.8861 | 88.61% |
| Aromatase binding | + | 0.8280 | 82.80% |
| PPAR gamma | + | 0.7077 | 70.77% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 96.93% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.87% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.05% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.18% | 93.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.95% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.90% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.79% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.90% | 91.79% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.32% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.05% | 92.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.42% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.17% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 81.70% | 89.76% |
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 | 139590135 |
| LOTUS | LTS0118412 |
| wikiData | Q103818021 |