3-(3,4-Dihydroxyphenyl)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one
| Internal ID | d1520097-d1b4-4119-b78d-c5a90a285e28 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3 |
| InChI Key | NBJRNHOFHFJPDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O6 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-(3,4-Dihydroxyphenyl)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/81502410-84f5-11ee-9a9a-6f0665df57df.jpg "2D Structure of 3-(3,4-Dihydroxyphenyl)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9032 | 90.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9882 | 98.82% |
| P-glycoprotein inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.7589 | 75.89% |
| CYP2C9 inhibition | - | 0.5694 | 56.94% |
| CYP2C19 inhibition | - | 0.5445 | 54.45% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | + | 0.6853 | 68.53% |
| CYP2C8 inhibition | + | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.6478 | 64.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7505 | 75.05% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8183 | 81.83% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9076 | 90.76% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7418 | 74.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8862 | 88.62% |
| Acute Oral Toxicity (c) | III | 0.5484 | 54.84% |
| Estrogen receptor binding | + | 0.9306 | 93.06% |
| Androgen receptor binding | + | 0.8604 | 86.04% |
| Thyroid receptor binding | + | 0.6751 | 67.51% |
| Glucocorticoid receptor binding | + | 0.8521 | 85.21% |
| Aromatase binding | + | 0.7051 | 70.51% |
| PPAR gamma | + | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.35% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.86% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.57% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.86% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.86% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.61% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.25% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.80% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.89% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85082542 |
| LOTUS | LTS0180871 |
| wikiData | Q105176815 |