Geumsanol A
| Internal ID | 3b104011-869f-4eae-8da6-4ac377f0160f |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (7S,8S)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-11,16-17,21-24H,5H2,1-4H3/b7-6+/t11-,16+,17+,18+,19-/m1/s1 |
| InChI Key | GDCDTBPQODJWHC-IWUDHIIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (7S,8S)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one |
| (7S,8S)-3-((E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8H-isochromen-6-one |
| RefChem:143065 |
| CHEBI:203501 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.6698 | 66.98% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5847 | 58.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7898 | 78.98% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5525 | 55.25% |
| P-glycoprotein inhibitior | - | 0.8185 | 81.85% |
| P-glycoprotein substrate | - | 0.6355 | 63.55% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.6709 | 67.09% |
| CYP2C9 inhibition | - | 0.6413 | 64.13% |
| CYP2C19 inhibition | - | 0.6662 | 66.62% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.6952 | 69.52% |
| CYP2C8 inhibition | - | 0.7122 | 71.22% |
| CYP inhibitory promiscuity | - | 0.5626 | 56.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5065 | 50.65% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.5806 | 58.06% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6634 | 66.34% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.7190 | 71.90% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.5425 | 54.25% |
| Estrogen receptor binding | + | 0.7511 | 75.11% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | + | 0.6042 | 60.42% |
| Aromatase binding | + | 0.7568 | 75.68% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5896 | 58.96% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.19% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.92% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.91% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.22% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.46% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.43% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.83% | 85.94% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.39% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.15% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.69% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.33% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.91% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.60% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
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 | 139584926 |
| LOTUS | LTS0197487 |
| wikiData | Q77378209 |