6-Hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid
| Internal ID | 10bc2b18-7141-4964-8250-b6ee46240a3f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OCC(O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C(=O)O)O)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OCC(O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C(=O)O)O)CC=C(C)C |
| InChI | InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29) |
| InChI Key | ZEKIVNGGENIILG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O7 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da9252d0-86b1-11ee-aa82-2175cd9a6a1a.jpg "2D Structure of 6-Hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | - | 0.5524 | 55.24% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6670 | 66.70% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.8870 | 88.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | + | 0.7632 | 76.32% |
| P-glycoprotein substrate | - | 0.6210 | 62.10% |
| CYP3A4 substrate | + | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.9352 | 93.52% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5848 | 58.48% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | - | 0.5787 | 57.87% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7046 | 70.46% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8150 | 81.50% |
| Skin irritation | - | 0.7543 | 75.43% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5796 | 57.96% |
| Micronuclear | - | 0.5467 | 54.67% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7235 | 72.35% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7223 | 72.23% |
| Acute Oral Toxicity (c) | III | 0.6405 | 64.05% |
| Estrogen receptor binding | + | 0.8808 | 88.08% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | + | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.6670 | 66.70% |
| PPAR gamma | + | 0.8885 | 88.85% |
| Honey bee toxicity | - | 0.8387 | 83.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 98.55% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.12% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.49% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.23% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.98% | 90.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.28% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.15% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.27% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878558 |
| LOTUS | LTS0065632 |
| wikiData | Q104202336 |