(-)-Sanggenone T
| Internal ID | a4f16295-c51c-4bd3-b433-563ff822f992 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones |
| IUPAC Name | (2S)-6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxy-4-methylpentyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H40O12/c1-40(2,51)11-3-4-19-12-26(23-8-5-20(41)14-28(23)44)35(38(49)25-10-7-22(43)16-30(25)46)27(13-19)36-31(47)18-34-37(39(36)50)32(48)17-33(52-34)24-9-6-21(42)15-29(24)45/h5-10,13-16,18,26-27,33,35,41-47,50-51H,3-4,11-12,17H2,1-2H3/t26-,27-,33+,35-/m1/s1 |
| InChI Key | GAOQBPJLNQMTIW-LGSPVQKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H40O12 |
| Molecular Weight | 712.70 g/mol |
| Exact Mass | 712.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.8896 | 88.96% |
| Blood Brain Barrier | + | 0.5871 | 58.71% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8074 | 80.74% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9106 | 91.06% |
| BSEP inhibitior | + | 0.9701 | 97.01% |
| P-glycoprotein inhibitior | + | 0.7794 | 77.94% |
| P-glycoprotein substrate | + | 0.7212 | 72.12% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | + | 0.6263 | 62.63% |
| CYP2C9 inhibition | - | 0.7026 | 70.26% |
| CYP2C19 inhibition | - | 0.6785 | 67.85% |
| CYP2D6 inhibition | - | 0.8800 | 88.00% |
| CYP1A2 inhibition | - | 0.5076 | 50.76% |
| CYP2C8 inhibition | + | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.6314 | 63.14% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7154 | 71.54% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7224 | 72.24% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8186 | 81.86% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8540 | 85.40% |
| Acute Oral Toxicity (c) | I | 0.5008 | 50.08% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.8009 | 80.09% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | + | 0.5234 | 52.34% |
| PPAR gamma | + | 0.7513 | 75.13% |
| Honey bee toxicity | - | 0.8137 | 81.37% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.99% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.11% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.81% | 85.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.59% | 96.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.30% | 85.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.17% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.91% | 95.62% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.73% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.57% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.06% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.89% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.18% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.95% | 98.75% |
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 | 163091275 |
| LOTUS | LTS0224320 |
| wikiData | Q105005530 |