Ganoderique acid W
| Internal ID | a8cae124-05d5-4230-898a-dae213e2570a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3S,7R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-7-hydroxy-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/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-28(41-22(4)36)34(9)29-23(13-16-33(24,34)8)32(7)15-14-27(40-21(3)35)31(5,6)26(32)18-25(29)37/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12+/t19-,24-,25-,26?,27+,28+,32-,33-,34+/m1/s1 |
| InChI Key | DIXZQXARJMRUPX-JQTNKRGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7747 | 77.47% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | - | 0.3473 | 34.73% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.7941 | 79.41% |
| P-glycoprotein substrate | - | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5611 | 56.11% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5997 | 59.97% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7925 | 79.25% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.7118 | 71.18% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.8097 | 80.97% |
| PPAR gamma | + | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.7118 | 71.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.31% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.77% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.79% | 95.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.31% | 96.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.97% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.96% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 84.62% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.83% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.86% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.41% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.98% | 94.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.24% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585454 |
| LOTUS | LTS0064222 |
| wikiData | Q77422845 |