Ganodermalactone Q
| Internal ID | 359bf9de-6828-4c96-a97d-fa25ccb081c0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(3S,5R,10R,13R,14R,17R)-3-hydroxy-17-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC(C(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)COC(=O)C)C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)COC(=O)C)C)C)O |
| InChI | InChI=1S/C32H48O6/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h16,19,21,24-27,34-35H,8-15,17H2,1-7H3/t19-,21+,24-,25-,26-,27+,30+,31-,32-/m0/s1 |
| InChI Key | OPIXTBMJGOZAFV-VPTAZODBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL4515567 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.7325 | 73.25% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9035 | 90.35% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5465 | 54.65% |
| BSEP inhibitior | + | 0.8175 | 81.75% |
| P-glycoprotein inhibitior | + | 0.6841 | 68.41% |
| P-glycoprotein substrate | - | 0.5848 | 58.48% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.7251 | 72.51% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.9239 | 92.39% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8357 | 83.57% |
| CYP2C8 inhibition | + | 0.5989 | 59.89% |
| CYP inhibitory promiscuity | - | 0.8614 | 86.14% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6814 | 68.14% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.5895 | 58.95% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5057 | 50.57% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5205 | 52.05% |
| Acute Oral Toxicity (c) | III | 0.5036 | 50.36% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.7512 | 75.12% |
| Thyroid receptor binding | + | 0.5233 | 52.33% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.7431 | 74.31% |
| PPAR gamma | + | 0.6615 | 66.15% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6238 | 62.38% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 96.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 87.81% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.01% | 90.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.99% | 91.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.48% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.07% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.21% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.16% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720879 |
| LOTUS | LTS0202744 |
| wikiData | Q105196348 |