Phomaether B
| Internal ID | cd3f6b16-6af9-453b-8d1a-614b2a18303b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylphenoxy]-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O8/c1-10-4-13(26-19-11(2)6-12(25-3)8-15(19)22)7-14(5-10)27-20-18(24)17(23)16(9-21)28-20/h4-8,16-18,20-24H,9H2,1-3H3/t16-,17-,18-,20-/m1/s1 |
| InChI Key | OUEDDLQOHHURJT-SOAMZJECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4935 | 49.35% |
| Caco-2 | - | 0.6197 | 61.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6734 | 67.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7796 | 77.96% |
| P-glycoprotein inhibitior | - | 0.6631 | 66.31% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | + | 0.5269 | 52.69% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.6705 | 67.05% |
| CYP2C9 inhibition | - | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.7085 | 70.85% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.6248 | 62.48% |
| CYP2C8 inhibition | + | 0.4774 | 47.74% |
| CYP inhibitory promiscuity | + | 0.6501 | 65.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6104 | 61.04% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.8582 | 85.82% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6571 | 65.71% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.7177 | 71.77% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | - | 0.5953 | 59.53% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | - | 0.4764 | 47.64% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.8094 | 80.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8246 | 82.46% |
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 | 98.16% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.06% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.36% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.94% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.46% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.17% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.91% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.77% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.42% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.18% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.03% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 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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| There are no matching plants. |
| PubChem | 139590478 |
| LOTUS | LTS0208364 |
| wikiData | Q105200014 |