Penf(?1-6)Hex-O-Ph(3,5-diOMe,4-OH)
| Internal ID | 018bd41c-9c6c-4adf-bd3f-5b39875550aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O13/c1-27-8-3-7(4-9(28-2)12(8)21)30-19-17(26)15(24)14(23)11(32-19)6-29-18-16(25)13(22)10(5-20)31-18/h3-4,10-11,13-26H,5-6H2,1-2H3 |
| InChI Key | ZWHVUCYHMGTOJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O13 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.95 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8274 | 82.74% |
| Caco-2 | - | 0.8794 | 87.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6805 | 68.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9632 | 96.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7792 | 77.92% |
| P-glycoprotein inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein substrate | - | 0.8489 | 84.89% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.8276 | 82.76% |
| CYP2C9 inhibition | - | 0.8323 | 83.23% |
| CYP2C19 inhibition | - | 0.7674 | 76.74% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.6461 | 64.61% |
| CYP inhibitory promiscuity | + | 0.5422 | 54.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5923 | 59.23% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | - | 0.8540 | 85.40% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4330 | 43.30% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | III | 0.7809 | 78.09% |
| Estrogen receptor binding | + | 0.6476 | 64.76% |
| Androgen receptor binding | - | 0.6701 | 67.01% |
| Thyroid receptor binding | + | 0.6118 | 61.18% |
| Glucocorticoid receptor binding | - | 0.5491 | 54.91% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.6434 | 64.34% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | - | 0.5822 | 58.22% |
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 | 99.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.60% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.94% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.70% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.89% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.05% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.00% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.95% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.64% | 90.00% |
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 | 73409778 |
| LOTUS | LTS0044745 |
| wikiData | Q105384967 |