Sanggenol N
| Internal ID | 24b744ee-1825-457c-845a-cdf9c4b68a31 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones |
| IUPAC Name | (2S)-5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m0/s1 |
| InChI Key | MKFGDBFFGQCOGU-FQEVSTJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| RefChem:181142 |
| 426211-26-9 |
| (2S)-5,7,2'-Trihydroxy-5'-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone |
| SCHEMBL30050861 |
| LMPK12140525 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.4935 | 49.35% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | + | 0.6974 | 69.74% |
| P-glycoprotein substrate | + | 0.5222 | 52.22% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.6288 | 62.88% |
| CYP2C9 inhibition | + | 0.8125 | 81.25% |
| CYP2C19 inhibition | + | 0.8217 | 82.17% |
| CYP2D6 inhibition | - | 0.8172 | 81.72% |
| CYP1A2 inhibition | + | 0.5168 | 51.68% |
| CYP2C8 inhibition | + | 0.5747 | 57.47% |
| CYP inhibitory promiscuity | + | 0.8845 | 88.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6064 | 60.64% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6528 | 65.28% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7794 | 77.94% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5425 | 54.25% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.9346 | 93.46% |
| Androgen receptor binding | + | 0.6719 | 67.19% |
| Thyroid receptor binding | + | 0.6125 | 61.25% |
| Glucocorticoid receptor binding | + | 0.8744 | 87.44% |
| Aromatase binding | + | 0.5757 | 57.57% |
| PPAR gamma | + | 0.8519 | 85.19% |
| Honey bee toxicity | - | 0.6937 | 69.37% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 99.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.48% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.22% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.92% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.91% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.70% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.86% | 80.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.32% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.93% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.73% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.67% | 93.40% |
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