(E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
| Internal ID | ebba6d64-5c67-4db3-b448-7b3a6a0b6585 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | CC(=CCC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)CC3=C(C(=C(C=C3O)O)C(=O)C=CC4=CC=C(C=C4)O)OC)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)CC3=C(C(=C(C=C3O)O)C(=O)/C=C/C4=CC=C(C=C4)O)OC)O)C |
| InChI | InChI=1S/C38H36O10/c1-21(2)5-16-26-35(45)28(38(48-4)34(36(26)46)30(42)18-11-23-8-14-25(40)15-9-23)19-27-31(43)20-32(44)33(37(27)47-3)29(41)17-10-22-6-12-24(39)13-7-22/h5-15,17-18,20,39-40,43-46H,16,19H2,1-4H3/b17-10+,18-11+ |
| InChI Key | APLQHKFDFPAOOQ-ODPUSEOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H36O10 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.83 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/e361acc0-243b-11ee-8d5f-bfb7215ac89e.jpg "2D Structure of (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.8377 | 83.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8091 | 80.91% |
| OATP2B1 inhibitior | + | 0.5684 | 56.84% |
| OATP1B1 inhibitior | + | 0.8094 | 80.94% |
| OATP1B3 inhibitior | + | 0.8336 | 83.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9889 | 98.89% |
| P-glycoprotein inhibitior | + | 0.8531 | 85.31% |
| P-glycoprotein substrate | - | 0.6200 | 62.00% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.7583 | 75.83% |
| CYP2C9 inhibition | + | 0.8008 | 80.08% |
| CYP2C19 inhibition | + | 0.8506 | 85.06% |
| CYP2D6 inhibition | - | 0.6718 | 67.18% |
| CYP1A2 inhibition | + | 0.7697 | 76.97% |
| CYP2C8 inhibition | + | 0.7946 | 79.46% |
| CYP inhibitory promiscuity | + | 0.7442 | 74.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7916 | 79.16% |
| Carcinogenicity (trinary) | Non-required | 0.7707 | 77.07% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8430 | 84.30% |
| Skin irritation | - | 0.8285 | 82.85% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8346 | 83.46% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.7020 | 70.20% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8432 | 84.32% |
| Acute Oral Toxicity (c) | III | 0.6282 | 62.82% |
| Estrogen receptor binding | + | 0.8727 | 87.27% |
| Androgen receptor binding | + | 0.8078 | 80.78% |
| Thyroid receptor binding | + | 0.6072 | 60.72% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.5629 | 56.29% |
| PPAR gamma | + | 0.7402 | 74.02% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 98.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.85% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.98% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.95% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.74% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.73% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.90% | 96.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.89% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.95% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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