4,8-dimethoxy-9-phenyl-2,3-dihydro-1H-phenalen-1-ol
| Internal ID | b19894d7-e0af-44fc-a811-0de00cfc7a58 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 4,8-dimethoxy-9-phenyl-2,3-dihydro-1H-phenalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O3/c1-23-17-11-8-14-12-18(24-2)20(13-6-4-3-5-7-13)21-16(22)10-9-15(17)19(14)21/h3-8,11-12,16,22H,9-10H2,1-2H3 |
| InChI Key | JVSRXOPVLSBOLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O3 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8816 | 88.16% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8360 | 83.60% |
| P-glycoprotein inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein substrate | - | 0.7331 | 73.31% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | + | 0.6131 | 61.31% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.8301 | 83.01% |
| CYP2C19 inhibition | - | 0.6270 | 62.70% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | + | 0.7668 | 76.68% |
| CYP2C8 inhibition | + | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.7024 | 70.24% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7622 | 76.22% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | - | 0.6676 | 66.76% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8185 | 81.85% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7500 | 75.00% |
| Acute Oral Toxicity (c) | III | 0.6711 | 67.11% |
| Estrogen receptor binding | + | 0.8603 | 86.03% |
| Androgen receptor binding | + | 0.7964 | 79.64% |
| Thyroid receptor binding | + | 0.7690 | 76.90% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | - | 0.5113 | 51.13% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8697 | 86.97% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.21% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.29% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.82% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.93% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.11% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102484717 |
| LOTUS | LTS0235035 |
| wikiData | Q105135934 |