Ambonin
| Internal ID | 173fc3f4-3a96-4c0c-ac4e-ec7f8a75ad2a |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2 |
| InChI Key | VXFVOLUPWBOJSY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.19 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| 108044-04-8 |
| 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one |
| (-)-Ambonin |
| DTXSID10910606 |
| 3-(4-Hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside |
| 4H-1-Benzopyran-4-one, 7-((6-O-D-apio-beta-D-furanosyl-beta-D-lucopyranosyl)oxy)-3-(4-hydroxyphenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6622 | 66.22% |
| Caco-2 | - | 0.9277 | 92.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6721 | 67.21% |
| OATP2B1 inhibitior | - | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein inhibitior | - | 0.5544 | 55.44% |
| P-glycoprotein substrate | - | 0.6842 | 68.42% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.9230 | 92.30% |
| CYP2C19 inhibition | - | 0.8294 | 82.94% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | + | 0.7196 | 71.96% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | - | 0.8146 | 81.46% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4221 | 42.21% |
| Micronuclear | + | 0.5774 | 57.74% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4585 | 45.85% |
| Acute Oral Toxicity (c) | III | 0.5035 | 50.35% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | + | 0.5419 | 54.19% |
| Aromatase binding | + | 0.6999 | 69.99% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.8637 | 86.37% |
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 | 99.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.26% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.84% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.02% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.87% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.93% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.52% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.78% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.71% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.64% | 95.53% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.51% | 95.83% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.43% | 95.78% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.05% | 96.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.78% | 97.28% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.16% | 92.98% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.49% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.62% | 94.75% |
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 | 183918 |
| LOTUS | LTS0146528 |
| wikiData | Q82880519 |