Acerogenin M
| Internal ID | 747f3c5a-d383-4377-b1d7-4de7a074dd2e |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids |
| IUPAC Name | 4,10-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O4/c20-15-4-2-1-3-13-5-8-16(9-6-13)23-19-11-14(18(22)12-15)7-10-17(19)21/h5-11,15,20-21H,1-4,12H2 |
| InChI Key | UACMFCNIYUKDKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| SCHEMBL10048502 |
| 4,10-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.5435 | 54.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6042 | 60.42% |
| P-glycoprotein inhibitior | - | 0.4853 | 48.53% |
| P-glycoprotein substrate | - | 0.8991 | 89.91% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7421 | 74.21% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.7598 | 75.98% |
| CYP2C19 inhibition | - | 0.5857 | 58.57% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | + | 0.5439 | 54.39% |
| CYP2C8 inhibition | - | 0.5685 | 56.85% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.7953 | 79.53% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4387 | 43.87% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8008 | 80.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.7159 | 71.59% |
| Estrogen receptor binding | + | 0.8840 | 88.40% |
| Androgen receptor binding | + | 0.8139 | 81.39% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.6169 | 61.69% |
| Aromatase binding | + | 0.7868 | 78.68% |
| PPAR gamma | + | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 | 98.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.04% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.90% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.09% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.26% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.54% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.34% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.39% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.15% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.69% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
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 | 11493339 |
| LOTUS | LTS0137942 |
| wikiData | Q105268616 |