7-O-ethyl ganoderic acid O
| Internal ID | c72fe209-751c-4641-9538-1d938feb4fc7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6S)-5-acetyloxy-6-[(3R,5R,7R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-7-ethoxy-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/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28?,29+,30-,31+,32-,36+,37+,38-/m0/s1 |
| InChI Key | AECSEKNULZXYNZ-AHVORFFJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H58O9 |
| Molecular Weight | 658.90 g/mol |
| Exact Mass | 658.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 7-O-ethyl ganoderic acid O |
| CHEMBL2205007 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.8154 | 81.54% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8818 | 88.18% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.7034 | 70.34% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | + | 0.8292 | 82.92% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9125 | 91.25% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | + | 0.7549 | 75.49% |
| CYP inhibitory promiscuity | - | 0.6694 | 66.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | + | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4614 | 46.14% |
| Acute Oral Toxicity (c) | III | 0.8688 | 86.88% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.8522 | 85.22% |
| Aromatase binding | + | 0.7996 | 79.96% |
| PPAR gamma | + | 0.7729 | 77.29% |
| Honey bee toxicity | - | 0.6844 | 68.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5810 | 58.10% |
| 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 | 98.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.78% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.65% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.43% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.46% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.23% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.15% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.10% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.73% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.90% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.52% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.29% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.52% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 81.60% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.18% | 85.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.05% | 94.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.92% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.85% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.83% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.57% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46894364 |
| LOTUS | LTS0166747 |
| wikiData | Q77497655 |