1,2,5-Trihydroxy-7-methoxyfluoren-9-one
| Internal ID | 350a099f-d0d3-4395-90e6-17fe34346bc7 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | 1,2,5-trihydroxy-7-methoxyfluoren-9-one |
| SMILES (Canonical) | COC1=CC2=C(C3=C(C2=O)C(=C(C=C3)O)O)C(=C1)O |
| SMILES (Isomeric) | COC1=CC2=C(C3=C(C2=O)C(=C(C=C3)O)O)C(=C1)O |
| InChI | InChI=1S/C14H10O5/c1-19-6-4-8-11(10(16)5-6)7-2-3-9(15)14(18)12(7)13(8)17/h2-5,15-16,18H,1H3 |
| InChI Key | VWDTYJAGGMBIAN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6424 | 64.24% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8024 | 80.24% |
| OATP2B1 inhibitior | - | 0.7075 | 70.75% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9853 | 98.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein inhibitior | - | 0.8835 | 88.35% |
| P-glycoprotein substrate | - | 0.9470 | 94.70% |
| CYP3A4 substrate | - | 0.5454 | 54.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7943 | 79.43% |
| CYP3A4 inhibition | - | 0.7359 | 73.59% |
| CYP2C9 inhibition | - | 0.6292 | 62.92% |
| CYP2C19 inhibition | + | 0.5449 | 54.49% |
| CYP2D6 inhibition | - | 0.8846 | 88.46% |
| CYP1A2 inhibition | + | 0.9640 | 96.40% |
| CYP2C8 inhibition | - | 0.7168 | 71.68% |
| CYP inhibitory promiscuity | - | 0.5377 | 53.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8920 | 89.20% |
| Carcinogenicity (trinary) | Warning | 0.5002 | 50.02% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.9603 | 96.03% |
| Skin irritation | + | 0.5749 | 57.49% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | - | 0.8284 | 82.84% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.7656 | 76.56% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.9416 | 94.16% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.6132 | 61.32% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 98.52% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.48% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.36% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.06% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.99% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.48% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.79% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.08% | 91.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.37% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.52% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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