Gossypetin 3,3'-dimethyl ether
| Internal ID | 35ffdb7a-df92-461a-bca1-2d85b3c31cac |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids |
| IUPAC Name | 5,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O |
| InChI | InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3 |
| InChI Key | PWJLQVDWQPUCIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O8 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| LMPK12113238 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | + | 0.5374 | 53.74% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | + | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6999 | 69.99% |
| P-glycoprotein inhibitior | - | 0.5768 | 57.68% |
| P-glycoprotein substrate | - | 0.8629 | 86.29% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6914 | 69.14% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6694 | 66.94% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | + | 0.8416 | 84.16% |
| CYP2C8 inhibition | + | 0.7808 | 78.08% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.6138 | 61.38% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5065 | 50.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6803 | 68.03% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7783 | 77.83% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.8612 | 86.12% |
| Androgen receptor binding | + | 0.8011 | 80.11% |
| Thyroid receptor binding | - | 0.5066 | 50.66% |
| Glucocorticoid receptor binding | + | 0.9037 | 90.37% |
| Aromatase binding | + | 0.8250 | 82.50% |
| PPAR gamma | + | 0.8201 | 82.01% |
| Honey bee toxicity | - | 0.9167 | 91.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.8835 | 88.35% |
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 | 99.32% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.44% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.80% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.57% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.33% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.21% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.33% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.50% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
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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| PubChem | 21676153 |
| NPASS | NPC190322 |
| LOTUS | LTS0055391 |
| wikiData | Q105215873 |