(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
| Internal ID | f79b9f32-bbcc-4062-8d10-3e4a2f5346ff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C |
| InChI | InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23-/m0/s1 |
| InChI Key | LTTQKYMNTNISSZ-HJPURHCSSA-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 | 5.60 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/899a0740-26a9-11ee-823f-ef375e32e313.jpg "2D Structure of (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.5065 | 50.65% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7014 | 70.14% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9090 | 90.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | + | 0.7046 | 70.46% |
| P-glycoprotein substrate | + | 0.5598 | 55.98% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | + | 0.5154 | 51.54% |
| CYP2C9 inhibition | + | 0.7934 | 79.34% |
| CYP2C19 inhibition | + | 0.9052 | 90.52% |
| CYP2D6 inhibition | + | 0.5294 | 52.94% |
| CYP1A2 inhibition | + | 0.8457 | 84.57% |
| CYP2C8 inhibition | + | 0.6202 | 62.02% |
| CYP inhibitory promiscuity | + | 0.9159 | 91.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7196 | 71.96% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8035 | 80.35% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6674 | 66.74% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8207 | 82.07% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5675 | 56.75% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.8659 | 86.59% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.8567 | 85.67% |
| Aromatase binding | - | 0.4847 | 48.47% |
| PPAR gamma | + | 0.7537 | 75.37% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 97.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 91.04% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.72% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.40% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.29% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.71% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.33% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.27% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.69% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.46% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.36% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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