Hibiscetin 3,8,4'-trimethyl ether
| Internal ID | e8cd09ec-b39b-4372-952e-03f28810e228 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC)O |
| InChI | InChI=1S/C18H16O9/c1-24-15-9(20)4-7(5-10(15)21)14-18(26-3)13(23)12-8(19)6-11(22)16(25-2)17(12)27-14/h4-6,19-22H,1-3H3 |
| InChI Key | MTRLRZGBNHFCIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O9 |
| Molecular Weight | 376.30 g/mol |
| Exact Mass | 376.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEBI:180426 |
| LMPK12113274 |
| 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.8114 | 81.14% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.5629 | 56.29% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6299 | 62.99% |
| P-glycoprotein inhibitior | - | 0.5424 | 54.24% |
| P-glycoprotein substrate | - | 0.8697 | 86.97% |
| CYP3A4 substrate | - | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.6154 | 61.54% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | + | 0.5640 | 56.40% |
| CYP2D6 inhibition | - | 0.7310 | 73.10% |
| CYP1A2 inhibition | + | 0.8610 | 86.10% |
| CYP2C8 inhibition | - | 0.7033 | 70.33% |
| CYP inhibitory promiscuity | + | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.6701 | 67.01% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4569 | 45.69% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4838 | 48.38% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.9094 | 90.94% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | + | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | + | 0.6802 | 68.02% |
| PPAR gamma | + | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.8985 | 89.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 | 98.72% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.07% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.14% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44260037 |
| NPASS | NPC99068 |
| LOTUS | LTS0213167 |
| wikiData | Q105171832 |