(2,4-dihydroxy-6-methylphenyl)-(11-hydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-10-yl)methanone
| Internal ID | 8da25090-d0b6-4f2f-982a-ac360f0aff96 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (2,4-dihydroxy-6-methylphenyl)-(11-hydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-10-yl)methanone |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)C2=C(C=C3C4=C(C=CC=C42)C=C(O3)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)C2=C(C=C3C4=C(C=CC=C42)C=C(O3)C)O)O)O |
| InChI | InChI=1S/C21H16O5/c1-10-6-13(22)8-15(23)18(10)21(25)20-14-5-3-4-12-7-11(2)26-17(19(12)14)9-16(20)24/h3-9,22-24H,1-2H3 |
| InChI Key | SESGNSJZWSCLAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O5 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2,4-dihydroxy-6-methylphenyl)-(11-hydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-10-yl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/b0b36160-8093-11ee-82e9-854c97be0dfd.jpg "2D Structure of (2,4-dihydroxy-6-methylphenyl)-(11-hydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-10-yl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | + | 0.7960 | 79.60% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6792 | 67.92% |
| OATP2B1 inhibitior | - | 0.5534 | 55.34% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5684 | 56.84% |
| P-glycoprotein inhibitior | - | 0.7195 | 71.95% |
| P-glycoprotein substrate | - | 0.7651 | 76.51% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | + | 0.8379 | 83.79% |
| CYP2C9 inhibition | + | 0.7579 | 75.79% |
| CYP2C19 inhibition | + | 0.7959 | 79.59% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | + | 0.9592 | 95.92% |
| CYP2C8 inhibition | + | 0.8401 | 84.01% |
| CYP inhibitory promiscuity | + | 0.9149 | 91.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.5830 | 58.30% |
| Skin irritation | - | 0.5203 | 52.03% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4464 | 44.64% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8216 | 82.16% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.9298 | 92.98% |
| Androgen receptor binding | + | 0.6883 | 68.83% |
| Thyroid receptor binding | + | 0.6573 | 65.73% |
| Glucocorticoid receptor binding | + | 0.9024 | 90.24% |
| Aromatase binding | + | 0.8586 | 85.86% |
| PPAR gamma | + | 0.8695 | 86.95% |
| Honey bee toxicity | - | 0.9373 | 93.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 97.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.85% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.31% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.22% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.05% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.33% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.46% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.98% | 95.50% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.08% | 94.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100930665 |
| LOTUS | LTS0051940 |
| wikiData | Q105251473 |