(3R)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
| Internal ID | bffa3e0c-94f5-45c3-846e-8f03d21038f4 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones |
| IUPAC Name | (3R)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(=CCC1=CC(=C(C=C1OC)O)C2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C(C=C1OC)O)[C@@H]2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C |
| InChI | InChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)12-23(16)31-5)19-13-32-26-17(9-7-15(3)4)20(27)11-22(29)24(26)25(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m0/s1 |
| InChI Key | IVQCPOJYTDFHJK-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5276cb20-8635-11ee-bfa2-4904f837f805.jpg "2D Structure of (3R)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.5513 | 55.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8070 | 80.70% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | + | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.5823 | 58.23% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | - | 0.7412 | 74.12% |
| CYP2C9 inhibition | + | 0.8099 | 80.99% |
| CYP2C19 inhibition | + | 0.8804 | 88.04% |
| CYP2D6 inhibition | - | 0.5227 | 52.27% |
| CYP1A2 inhibition | + | 0.9147 | 91.47% |
| CYP2C8 inhibition | - | 0.6330 | 63.30% |
| CYP inhibitory promiscuity | + | 0.9067 | 90.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7850 | 78.50% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.7615 | 76.15% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5062 | 50.62% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5983 | 59.83% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | + | 0.9267 | 92.67% |
| Androgen receptor binding | + | 0.7308 | 73.08% |
| Thyroid receptor binding | + | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | + | 0.8022 | 80.22% |
| Aromatase binding | + | 0.5789 | 57.89% |
| PPAR gamma | + | 0.8437 | 84.37% |
| Honey bee toxicity | - | 0.7419 | 74.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.90% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.60% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.72% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.74% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.44% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.48% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.43% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.00% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.86% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.81% | 92.68% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.10% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.06% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162935045 |
| LOTUS | LTS0212789 |
| wikiData | Q105121222 |