Gymnasterone D
| Internal ID | 031c38b8-56c4-4d35-ac45-779bf4f4a586 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-24H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,27-,28+/m0/s1 |
| InChI Key | GQXHQDCLIABAJK-FYQXRWMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H38O2 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEMBL401060 |
| (22e,24r)-ergosta-4,6,8(14),22-tetraen-3,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5931 | 59.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.8036 | 80.36% |
| P-glycoprotein substrate | - | 0.6588 | 65.88% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8800 | 88.00% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | + | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7284 | 72.84% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6218 | 62.18% |
| skin sensitisation | + | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.7719 | 77.19% |
| Androgen receptor binding | + | 0.6954 | 69.54% |
| Thyroid receptor binding | + | 0.6294 | 62.94% |
| Glucocorticoid receptor binding | + | 0.7389 | 73.89% |
| Aromatase binding | - | 0.5836 | 58.36% |
| PPAR gamma | + | 0.6672 | 66.72% |
| Honey bee toxicity | - | 0.7724 | 77.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.71% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.18% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.93% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
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 | 24179452 |
| LOTUS | LTS0201963 |
| wikiData | Q77420908 |