(E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-diphenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one
| Internal ID | 571bf89e-32c7-4041-b76b-e23931fd09d4 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-diphenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H34O5/c1-40-32-24-31(38)33(35(39)34(32)30(37)23-21-26-14-7-3-8-15-26)29(27-16-9-4-10-17-27)19-11-18-28(36)22-20-25-12-5-2-6-13-25/h2-17,19,21,23-24,28-29,36,38-39H,18,20,22H2,1H3/b19-11+,23-21+/t28-,29-/m1/s1 |
| InChI Key | ZGDVGQZBBLIRKQ-APAWPBJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H34O5 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-diphenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/dbd26b40-85a2-11ee-b855-fbf5d3cdc300.jpg "2D Structure of (E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1,7-diphenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8723 | 87.23% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | + | 0.9553 | 95.53% |
| P-glycoprotein inhibitior | + | 0.8925 | 89.25% |
| P-glycoprotein substrate | + | 0.7074 | 70.74% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8192 | 81.92% |
| CYP3A4 inhibition | + | 0.6678 | 66.78% |
| CYP2C9 inhibition | + | 0.5297 | 52.97% |
| CYP2C19 inhibition | + | 0.7368 | 73.68% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | + | 0.8299 | 82.99% |
| CYP2C8 inhibition | + | 0.6735 | 67.35% |
| CYP inhibitory promiscuity | + | 0.6312 | 63.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8582 | 85.82% |
| Carcinogenicity (trinary) | Non-required | 0.7110 | 71.10% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9044 | 90.44% |
| Micronuclear | - | 0.6482 | 64.82% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7726 | 77.26% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9187 | 91.87% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7954 | 79.54% |
| Thyroid receptor binding | + | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | - | 0.5354 | 53.54% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.7476 | 74.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 | 98.50% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.23% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.51% | 96.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.27% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.93% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.78% | 90.20% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.83% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.70% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.51% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.40% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.60% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.47% | 98.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.16% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 80.68% | 90.71% |
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 | 102173061 |
| LOTUS | LTS0171335 |
| wikiData | Q105375091 |