(3R)-3,7-dihydroxy-8-[2-(hydroxymethyl)-3-methoxybenzoyl]-3-methyl-2,4-dihydronaphthalen-1-one
| Internal ID | 0f8264c8-1dbb-41fa-a100-d3e7d11c220b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (3R)-3,7-dihydroxy-8-[2-(hydroxymethyl)-3-methoxybenzoyl]-3-methyl-2,4-dihydronaphthalen-1-one |
| SMILES (Canonical) | CC1(CC2=C(C(=O)C1)C(=C(C=C2)O)C(=O)C3=C(C(=CC=C3)OC)CO)O |
| SMILES (Isomeric) | C[C@]1(CC2=C(C(=O)C1)C(=C(C=C2)O)C(=O)C3=C(C(=CC=C3)OC)CO)O |
| InChI | InChI=1S/C20H20O6/c1-20(25)8-11-6-7-14(22)18(17(11)15(23)9-20)19(24)12-4-3-5-16(26-2)13(12)10-21/h3-7,21-22,25H,8-10H2,1-2H3/t20-/m1/s1 |
| InChI Key | LUFFCSDTJVVITF-HXUWFJFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3R)-3,7-Dihydroxy-8-(2-(hydroxymethyl)-3-methoxybenzoyl)-3-methyl-2,4-dihydronaphthalen-1-one |
| RefChem:69247 |
| CHEMBL3633270 |
| CHEBI:201101 |
![2D Structure of (3R)-3,7-dihydroxy-8-[2-(hydroxymethyl)-3-methoxybenzoyl]-3-methyl-2,4-dihydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r-37-dihydroxy-8-2-hydroxymethyl-3-methoxybenzoyl-3-methyl-24-dihydronaphthalen-1-one.jpg "2D Structure of (3R)-3,7-dihydroxy-8-[2-(hydroxymethyl)-3-methoxybenzoyl]-3-methyl-2,4-dihydronaphthalen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5739 | 57.39% |
| Blood Brain Barrier | - | 0.6895 | 68.95% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7815 | 78.15% |
| P-glycoprotein inhibitior | - | 0.6884 | 68.84% |
| P-glycoprotein substrate | - | 0.6337 | 63.37% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.7479 | 74.79% |
| CYP2C19 inhibition | - | 0.6619 | 66.19% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | + | 0.7263 | 72.63% |
| CYP2C8 inhibition | - | 0.5885 | 58.85% |
| CYP inhibitory promiscuity | - | 0.8272 | 82.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7771 | 77.71% |
| Skin irritation | - | 0.8381 | 83.81% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4064 | 40.64% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.6274 | 62.74% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.8212 | 82.12% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.8720 | 87.20% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 98.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.30% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.00% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.31% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.02% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.45% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.44% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.04% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.05% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122195139 |
| LOTUS | LTS0050105 |
| wikiData | Q105157402 |