[2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-chromen-5-yl]methanone
| Internal ID | 9453a216-be1a-4af7-af9d-3758c2ae7bc8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | [2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-chromen-5-yl]methanone |
| SMILES (Canonical) | CC1=CC(=C(C2=C1OCC(C2OC)C(C)(C)OC)C(=O)C3=C(C=CC(=C3O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1OCC(C2OC)C(C)(C)OC)C(=O)C3=C(C=CC(=C3O)CC=C(C)C)O)O |
| InChI | InChI=1S/C27H34O7/c1-14(2)8-9-16-10-11-18(28)21(23(16)30)24(31)20-19(29)12-15(3)25-22(20)26(32-6)17(13-34-25)27(4,5)33-7/h8,10-12,17,26,28-30H,9,13H2,1-7H3 |
| InChI Key | IVWVFCBVDPCALQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O7 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-chromen-5-yl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/90631a90-8635-11ee-aa0c-c1e8f30833dd.jpg "2D Structure of [2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-hydroxy-4-methoxy-3-(2-methoxypropan-2-yl)-8-methyl-3,4-dihydro-2H-chromen-5-yl]methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5631 | 56.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.8698 | 86.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8986 | 89.86% |
| P-glycoprotein inhibitior | + | 0.8179 | 81.79% |
| P-glycoprotein substrate | + | 0.5138 | 51.38% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | + | 0.7651 | 76.51% |
| CYP2C19 inhibition | + | 0.8693 | 86.93% |
| CYP2D6 inhibition | - | 0.6770 | 67.70% |
| CYP1A2 inhibition | + | 0.9529 | 95.29% |
| CYP2C8 inhibition | + | 0.6125 | 61.25% |
| CYP inhibitory promiscuity | + | 0.8184 | 81.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7463 | 74.63% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8122 | 81.22% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5119 | 51.19% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8144 | 81.44% |
| Acute Oral Toxicity (c) | III | 0.7091 | 70.91% |
| Estrogen receptor binding | + | 0.8631 | 86.31% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.7133 | 71.33% |
| Glucocorticoid receptor binding | + | 0.8750 | 87.50% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | + | 0.8383 | 83.83% |
| Honey bee toxicity | - | 0.7236 | 72.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.88% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.33% | 89.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.33% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.77% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.59% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.28% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162861883 |
| LOTUS | LTS0236908 |
| wikiData | Q104169182 |