Phomaether A
| Internal ID | 15aea82e-5a1e-46ad-a9d7-7a9f329c3c8c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O9/c1-10-4-12(23)7-14(5-10)28-20-11(2)6-13(27-3)8-15(20)29-21-19(26)18(25)17(24)16(9-22)30-21/h4-8,16-19,21-26H,9H2,1-3H3/t16-,17-,18+,19-,21-/m1/s1 |
| InChI Key | MRFWRRIFBOKMGW-GQUPQBGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenoxy]oxane-3,4,5-triol |
| (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenoxy)oxane-3,4,5-triol |
| RefChem:173246 |
| CHEBI:212629 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7933 | 79.33% |
| Caco-2 | - | 0.6719 | 67.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | - | 0.7117 | 71.17% |
| P-glycoprotein substrate | - | 0.8844 | 88.44% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.8606 | 86.06% |
| CYP2C8 inhibition | + | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | - | 0.7069 | 70.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6650 | 66.50% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4727 | 47.27% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | + | 0.5423 | 54.23% |
| Aromatase binding | + | 0.6550 | 65.50% |
| PPAR gamma | + | 0.6040 | 60.40% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6461 | 64.61% |
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 | 97.30% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.77% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.33% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.78% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.38% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.90% | 93.18% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.46% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.54% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.08% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.06% | 95.78% |
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 | 139590477 |
| LOTUS | LTS0252747 |
| wikiData | Q105170532 |