5'-Hydroxy-3'-methoxysativan
| Internal ID | 79492052-54e1-45af-b726-eb5f0bc61c02 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids |
| IUPAC Name | 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3 |
| InChI Key | DGDBODTZBJMGDR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| SCHEMBL28836928 |
| CHEBI:175246 |
| 5',7-Dihydroxy-2',3',4'-trimethoxyisoflavan |
| 7,5'-Dihydroxy-2',3',4'-trimethoxyisoflavan |
| 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8082 | 80.82% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5344 | 53.44% |
| P-glycoprotein inhibitior | - | 0.6877 | 68.77% |
| P-glycoprotein substrate | - | 0.6274 | 62.74% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | + | 0.5974 | 59.74% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.5200 | 52.00% |
| CYP2C19 inhibition | + | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.8443 | 84.43% |
| CYP1A2 inhibition | + | 0.7228 | 72.28% |
| CYP2C8 inhibition | + | 0.5444 | 54.44% |
| CYP inhibitory promiscuity | + | 0.7458 | 74.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.7245 | 72.45% |
| Skin irritation | - | 0.8180 | 81.80% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4576 | 45.76% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9276 | 92.76% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8419 | 84.19% |
| Acute Oral Toxicity (c) | III | 0.6557 | 65.57% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.6064 | 60.64% |
| Thyroid receptor binding | + | 0.8094 | 80.94% |
| Glucocorticoid receptor binding | + | 0.7294 | 72.94% |
| Aromatase binding | - | 0.6391 | 63.91% |
| PPAR gamma | + | 0.5496 | 54.96% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8991 | 89.91% |
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 | 98.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.99% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.67% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.87% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.29% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.69% | 99.15% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.26% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.43% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.44% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131752680 |
| LOTUS | LTS0198468 |
| wikiData | Q104978600 |