Sanggenone G
| Internal ID | 1d0767de-1b6e-43c6-b282-ea1f8e53f95a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones |
| IUPAC Name | (2S)-6-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-16,18,27-28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t27-,28-,34-,36-/m0/s1 |
| InChI Key | VYCKCQBOVSSJSK-PYQWHEAPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H38O11 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.48 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| Sanggenone G |
| orb1983387 |
| SCHEMBL24885939 |
| BDBM50421807 |
| DA-77671 |
| HY-12372 |
| CS-0011181 |
| E87183 |
| (2S)-6-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methyl-3-penten-1-yl)-2-cyclohexen-1-yl]-2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one |
| (2S)-6-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | - | 0.8904 | 89.04% |
| Blood Brain Barrier | - | 0.5379 | 53.79% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8037 | 80.37% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein substrate | + | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | + | 0.7674 | 76.74% |
| CYP2C9 inhibition | + | 0.7154 | 71.54% |
| CYP2C19 inhibition | + | 0.5422 | 54.22% |
| CYP2D6 inhibition | - | 0.7184 | 71.84% |
| CYP1A2 inhibition | + | 0.8079 | 80.79% |
| CYP2C8 inhibition | + | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | + | 0.8315 | 83.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7161 | 71.61% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9027 | 90.27% |
| Skin irritation | - | 0.7392 | 73.92% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7974 | 79.74% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7824 | 78.24% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.4970 | 49.70% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | - | 0.5949 | 59.49% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.7697 | 76.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.50% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.46% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.15% | 96.12% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.12% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.91% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.13% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101420350 |
| LOTUS | LTS0058689 |
| wikiData | Q104394999 |