Floricolin A
| Internal ID | 1df751b0-f637-4281-9e11-470e9d760826 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2-(4-hydroxyphenyl)-3-methoxy-5-phenylbenzene-1,4-diol |
| SMILES (Canonical) | COC1=C(C(=CC(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3)O |
| SMILES (Isomeric) | COC1=C(C(=CC(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3)O |
| InChI | InChI=1S/C19H16O4/c1-23-19-17(13-7-9-14(20)10-8-13)16(21)11-15(18(19)22)12-5-3-2-4-6-12/h2-11,20-22H,1H3 |
| InChI Key | KNPWZWWFQSLWTP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O4 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL3917514 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.6094 | 60.94% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8796 | 87.96% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8845 | 88.45% |
| P-glycoprotein inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein substrate | - | 0.9286 | 92.86% |
| CYP3A4 substrate | - | 0.5165 | 51.65% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.8948 | 89.48% |
| CYP2C9 inhibition | + | 0.6471 | 64.71% |
| CYP2C19 inhibition | + | 0.7993 | 79.93% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | + | 0.7429 | 74.29% |
| CYP2C8 inhibition | + | 0.9008 | 90.08% |
| CYP inhibitory promiscuity | + | 0.7707 | 77.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7350 | 73.50% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | + | 0.8337 | 83.37% |
| Skin irritation | - | 0.6085 | 60.85% |
| Skin corrosion | - | 0.8520 | 85.20% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5611 | 56.11% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | + | 0.9029 | 90.29% |
| Androgen receptor binding | + | 0.9027 | 90.27% |
| Thyroid receptor binding | + | 0.7448 | 74.48% |
| Glucocorticoid receptor binding | + | 0.8757 | 87.57% |
| Aromatase binding | + | 0.8701 | 87.01% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.29% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.52% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.38% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.86% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.22% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.79% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.77% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.30% | 94.08% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.15% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.55% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.20% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524297 |
| LOTUS | LTS0267804 |
| wikiData | Q104170450 |