(22E,24R)-ergosta-4,7,22-trien-3beta,9alpha,14beta-trihydroxyl-6-one
| Internal ID | e9652a38-da15-4aac-88ea-95d43090f739 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15-21,29,31-32H,9-14H2,1-6H3/b8-7+/t18-,19+,20-,21+,25-,26+,27-,28+/m0/s1 |
| InChI Key | BDWGQDKFPHYOII-XIFZEACXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one |
| (3S,9S,10S,13R,14R,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-3,9,14-trihydroxy-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta(a)phenanthren-6-one |
| RefChem:68652 |
| CHEBI:227890 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5249 | 52.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | - | 0.2220 | 22.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | + | 0.9005 | 90.05% |
| P-glycoprotein inhibitior | - | 0.5412 | 54.12% |
| P-glycoprotein substrate | - | 0.6354 | 63.54% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.8634 | 86.34% |
| CYP2C9 inhibition | - | 0.8415 | 84.15% |
| CYP2C19 inhibition | - | 0.8956 | 89.56% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8587 | 85.87% |
| CYP2C8 inhibition | - | 0.6703 | 67.03% |
| CYP inhibitory promiscuity | - | 0.8403 | 84.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9528 | 95.28% |
| Skin irritation | + | 0.6482 | 64.82% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6652 | 66.52% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5343 | 53.43% |
| skin sensitisation | - | 0.6916 | 69.16% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | I | 0.7548 | 75.48% |
| Estrogen receptor binding | + | 0.8378 | 83.78% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.7234 | 72.34% |
| Glucocorticoid receptor binding | + | 0.7425 | 74.25% |
| Aromatase binding | + | 0.7676 | 76.76% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.05% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.49% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.64% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.27% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.05% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.64% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.41% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.73% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682455 |
| LOTUS | LTS0068970 |
| wikiData | Q104924784 |