Epoxyganoderiol C
| Internal ID | ec004677-efaf-4354-b5c5-f28861b307ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(8-11-25-30(7,18-31)33-25)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-32H,8,10-12,14-18H2,1-7H3 |
| InChI Key | DDRCMNMGPGTECR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL29934806 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.6414 | 64.14% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6547 | 65.47% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6900 | 69.00% |
| BSEP inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein inhibitior | - | 0.4757 | 47.57% |
| P-glycoprotein substrate | - | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.6587 | 65.87% |
| CYP2C9 substrate | - | 0.6438 | 64.38% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.6961 | 69.61% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8280 | 82.80% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.7741 | 77.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | - | 0.5776 | 57.76% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7151 | 71.51% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7758 | 77.58% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7290 | 72.90% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.7539 | 75.39% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.7279 | 72.79% |
| Glucocorticoid receptor binding | + | 0.8060 | 80.60% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | + | 0.6609 | 66.09% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 | 95.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.42% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.14% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.26% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.02% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.94% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.06% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.55% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 95.56% |
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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| PubChem | 14015438 |
| LOTUS | LTS0196362 |
| wikiData | Q104976711 |