(3S)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
| Internal ID | f0f389ed-9c37-4354-9beb-f12ab1288e13 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones |
| IUPAC Name | (3S)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-14,22,26-27H,4,6,8,15H2,1-3H3/b17-7+/t22-/m1/s1 |
| InChI Key | SJLANBYUPRFSHO-DVQZYHKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O4 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s-3-3-2e-37-dimethylocta-26-dienyl-4-hydroxyphenyl-7-hydroxy-23-dihydrochromen-4-one.jpg "2D Structure of (3S)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5952 | 59.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.8960 | 89.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8827 | 88.27% |
| P-glycoprotein inhibitior | + | 0.8462 | 84.62% |
| P-glycoprotein substrate | - | 0.6978 | 69.78% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | + | 0.5351 | 53.51% |
| CYP2C9 inhibition | + | 0.5832 | 58.32% |
| CYP2C19 inhibition | + | 0.6926 | 69.26% |
| CYP2D6 inhibition | - | 0.7707 | 77.07% |
| CYP1A2 inhibition | + | 0.9228 | 92.28% |
| CYP2C8 inhibition | - | 0.6366 | 63.66% |
| CYP inhibitory promiscuity | + | 0.7011 | 70.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7549 | 75.49% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7941 | 79.41% |
| Skin irritation | - | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5638 | 56.38% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7967 | 79.67% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.4985 | 49.85% |
| Estrogen receptor binding | + | 0.9193 | 91.93% |
| Androgen receptor binding | + | 0.8005 | 80.05% |
| Thyroid receptor binding | + | 0.7083 | 70.83% |
| Glucocorticoid receptor binding | + | 0.7964 | 79.64% |
| Aromatase binding | + | 0.5423 | 54.23% |
| PPAR gamma | + | 0.7990 | 79.90% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 99.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.54% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.07% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.17% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.82% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.95% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.30% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.97% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.45% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.96% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.27% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163188384 |
| LOTUS | LTS0046152 |
| wikiData | Q105254388 |