ethyl 3-O-acetylganoderate B
| Internal ID | ee2e1c0d-88ac-46f7-ac6f-fafb9c2ff27f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | ethyl (6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3/t18-,19?,22-,23+,25+,27+,32+,33-,34+/m1/s1 |
| InChI Key | PCOWDCXEKLHAGL-RPRHRYETSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H50O8 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.7766 | 77.66% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8566 | 85.66% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein substrate | - | 0.5110 | 51.10% |
| CYP3A4 substrate | + | 0.7085 | 70.85% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7815 | 78.15% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.9374 | 93.74% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.9547 | 95.47% |
| CYP2C8 inhibition | + | 0.5713 | 57.13% |
| CYP inhibitory promiscuity | - | 0.8274 | 82.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | + | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4024 | 40.24% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4688 | 46.88% |
| Acute Oral Toxicity (c) | III | 0.8384 | 83.84% |
| Estrogen receptor binding | + | 0.7059 | 70.59% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | - | 0.4929 | 49.29% |
| Glucocorticoid receptor binding | + | 0.8082 | 80.82% |
| Aromatase binding | + | 0.7592 | 75.92% |
| PPAR gamma | + | 0.6211 | 62.11% |
| Honey bee toxicity | - | 0.6305 | 63.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.71% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.98% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.11% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.28% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.04% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.92% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.48% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.76% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.67% | 92.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.29% | 93.03% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.26% | 88.84% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.92% | 92.26% |
| CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.87% | 97.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.49% | 99.17% |
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 | 101491697 |
| LOTUS | LTS0166644 |
| wikiData | Q77374263 |