Floricolin J
| Internal ID | 3008cb87-209b-49a4-8755-160726950ae1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1R,9S)-4,9-dihydroxy-13,13-dimethoxy-10-phenyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O6/c1-24-20(25-2)18-14-10-13(21)8-9-17(14)26-19(20,23)15(11-16(18)22)12-6-4-3-5-7-12/h3-11,18,21,23H,1-2H3/t18-,19+/m1/s1 |
| InChI Key | IYVIUFJKZPRISH-MOPGFXCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1R,9S)-4,9-dihydroxy-13,13-dimethoxy-10-phenyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-12-one |
| (1R,9S)-4,9-dihydroxy-13,13-dimethoxy-10-phenyl-8-oxatricyclo(7.3.1.02,7)trideca-2(7),3,5,10-tetraen-12-one |
| RefChem:140746 |
| CHEBI:205707 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9666 | 96.66% |
| Caco-2 | + | 0.5186 | 51.86% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7473 | 74.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.5217 | 52.17% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.5865 | 58.65% |
| CYP2C9 inhibition | + | 0.6281 | 62.81% |
| CYP2C19 inhibition | + | 0.9078 | 90.78% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | + | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | + | 0.8234 | 82.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4547 | 45.47% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.7582 | 75.82% |
| Skin irritation | - | 0.6939 | 69.39% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7672 | 76.72% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5403 | 54.03% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | III | 0.4657 | 46.57% |
| Estrogen receptor binding | + | 0.8675 | 86.75% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.6981 | 69.81% |
| Glucocorticoid receptor binding | + | 0.6759 | 67.59% |
| Aromatase binding | + | 0.8075 | 80.75% |
| PPAR gamma | + | 0.8249 | 82.49% |
| Honey bee toxicity | - | 0.8026 | 80.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 99.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.67% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.66% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.42% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.92% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.59% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.14% | 94.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
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 | 139589626 |
| LOTUS | LTS0026708 |
| wikiData | Q105123001 |