Ganoderic acid Mj
| Internal ID | 2991ce44-b416-4be9-9995-f000581864a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z)-5-acetyloxy-6-(3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10- |
| InChI Key | HOOKULHKMWTXDO-GRSHGNNSSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C33H52O6 |
| Molecular Weight | 544.80 g/mol |
| Exact Mass | 544.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEBI:175999 |
| 22-Acetoxy-3a-hydroxy-7a-methoxylanosta-8,24E-dien-26-oic acid |
| (Z)-5-acetyloxy-6-(3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.7384 | 73.84% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8821 | 88.21% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.7633 | 76.33% |
| OATP1B3 inhibitior | - | 0.4923 | 49.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein substrate | - | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.6904 | 69.04% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.7944 | 79.44% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | + | 0.6657 | 66.57% |
| CYP inhibitory promiscuity | - | 0.8416 | 84.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | + | 0.5890 | 58.90% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3716 | 37.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7627 | 76.27% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7234 | 72.34% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.7550 | 75.50% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.8553 | 85.53% |
| Aromatase binding | + | 0.8258 | 82.58% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.6838 | 68.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5090 | 50.90% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.51% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.93% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.73% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.44% | 92.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.87% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.38% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.80% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131751722 |
| LOTUS | LTS0038429 |
| wikiData | Q105031430 |