Populoside A
| Internal ID | ba90e236-0e7b-4bc6-b31a-679be8a535b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-7-6-15(25)9-13(16)11-30-18(26)8-3-12-1-4-14(24)5-2-12/h1-9,17,19-25,27-29H,10-11H2/b8-3+/t17-,19-,20+,21-,22-/m1/s1 |
| InChI Key | KFXQFMPBHLWREX-KJXTXGEBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H24O10 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| RefChem:175264 |
| 913254-38-3 |
| CHEMBL465420 |
| SCHEMBL30123709 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6871 | 68.71% |
| Caco-2 | - | 0.9189 | 91.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.6087 | 60.87% |
| OATP2B1 inhibitior | - | 0.7027 | 70.27% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5637 | 56.37% |
| P-glycoprotein inhibitior | - | 0.6835 | 68.35% |
| P-glycoprotein substrate | - | 0.8751 | 87.51% |
| CYP3A4 substrate | + | 0.5681 | 56.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.9246 | 92.46% |
| CYP2C8 inhibition | + | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.6201 | 62.01% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.8423 | 84.23% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3947 | 39.47% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7355 | 73.55% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | + | 0.7029 | 70.29% |
| Androgen receptor binding | + | 0.6919 | 69.19% |
| Thyroid receptor binding | + | 0.5551 | 55.51% |
| Glucocorticoid receptor binding | - | 0.5195 | 51.95% |
| Aromatase binding | + | 0.5307 | 53.07% |
| PPAR gamma | + | 0.6727 | 67.27% |
| Honey bee toxicity | - | 0.7466 | 74.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8889 | 88.89% |
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 | 98.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 93.70% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.26% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.92% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.59% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.48% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.35% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.44% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.73% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
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 | 16086606 |
| LOTUS | LTS0141215 |
| wikiData | Q105140605 |