8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
| Internal ID | aca1c19c-8e09-4d86-98d8-45c1d8e2813e |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 8-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H30O10/c1-17-28(38)26(23(35)14-9-18-7-5-4-6-8-18)29(39)22(32(17)43-3)15-21-24(36)16-25(37)27-30(40)31(41)33(44-34(21)27)19-10-12-20(42-2)13-11-19/h4-8,10-13,16,36-39,41H,9,14-15H2,1-3H3 |
| InChI Key | QNKBJLDBRALWTE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H30O10 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e4de7820-86b1-11ee-b9cd-2173549ebff2.jpg "2D Structure of 8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7158 | 71.58% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6906 | 69.06% |
| OATP2B1 inhibitior | + | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.7733 | 77.33% |
| OATP1B3 inhibitior | + | 0.8696 | 86.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9830 | 98.30% |
| P-glycoprotein inhibitior | + | 0.8384 | 83.84% |
| P-glycoprotein substrate | + | 0.5291 | 52.91% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | - | 0.7373 | 73.73% |
| CYP2C9 inhibition | - | 0.5591 | 55.91% |
| CYP2C19 inhibition | - | 0.6656 | 66.56% |
| CYP2D6 inhibition | - | 0.8020 | 80.20% |
| CYP1A2 inhibition | + | 0.6560 | 65.60% |
| CYP2C8 inhibition | + | 0.8883 | 88.83% |
| CYP inhibitory promiscuity | + | 0.5055 | 50.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.8065 | 80.65% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8077 | 80.77% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9586 | 95.86% |
| Acute Oral Toxicity (c) | III | 0.4784 | 47.84% |
| Estrogen receptor binding | + | 0.8815 | 88.15% |
| Androgen receptor binding | + | 0.8137 | 81.37% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.5475 | 54.75% |
| PPAR gamma | + | 0.6886 | 68.86% |
| Honey bee toxicity | - | 0.7902 | 79.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7931 | 79.31% |
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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.40% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.33% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.19% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.94% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.79% | 95.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.85% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.12% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.07% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.14% | 93.31% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.70% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.21% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.67% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.07% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.83% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102146111 |
| LOTUS | LTS0210802 |
| wikiData | Q105224515 |