8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one
| Internal ID | 876538b8-a8f2-4349-a36e-fe8b4a7ff4d5 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 8-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H30O9/c1-18-28(38)26(23(35)15-14-19-10-6-4-7-11-19)29(39)22(31(18)41-2)16-21-24(36)17-25(37)27-30(40)34(42-3)32(43-33(21)27)20-12-8-5-9-13-20/h4-13,17,36-39H,14-16H2,1-3H3 |
| InChI Key | YXMTUTAPALPCHU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H30O9 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5ce3ce30-84b9-11ee-a4d6-eb939a414866.jpg "2D Structure of 8-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(3-phenylpropanoyl)phenyl]methyl]-5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7158 | 71.58% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6906 | 69.06% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.7819 | 78.19% |
| OATP1B3 inhibitior | + | 0.8696 | 86.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.8372 | 83.72% |
| P-glycoprotein substrate | + | 0.5210 | 52.10% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| 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 | + | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | + | 0.5055 | 50.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| 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 | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7410 | 74.10% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9393 | 93.93% |
| Acute Oral Toxicity (c) | III | 0.4784 | 47.84% |
| Estrogen receptor binding | + | 0.9181 | 91.81% |
| Androgen receptor binding | + | 0.7507 | 75.07% |
| Thyroid receptor binding | + | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | + | 0.8467 | 84.67% |
| Aromatase binding | + | 0.5771 | 57.71% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.30% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.42% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.43% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.12% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.17% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.79% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.52% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.41% | 97.21% |
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 | 101424162 |
| LOTUS | LTS0060827 |
| wikiData | Q105367865 |