3beta,15beta-Dihydroxyl-(22e,24r)-ergosta-5,8(14),22-trien-7-one
| Internal ID | afcf546d-fdd5-4ea9-b50f-379a3decc839 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10R,13R,15R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,15-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC(C2=C3C(CCC12C)C4(CCC(CC4=CC3=O)O)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@H](C2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](CC4=CC3=O)O)C)O |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)22-15-24(31)26-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h7-8,14,16-18,20-22,24,29,31H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21-,22+,24+,27-,28+/m0/s1 |
| InChI Key | KFZWTDMJABGTQG-AWEPJTGNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3beta,15beta-dihydroxyl-(22e,24r)-ergosta-5,8(14),22-trien-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6359 | 63.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8232 | 82.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8033 | 80.33% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | - | 0.4297 | 42.97% |
| P-glycoprotein substrate | - | 0.5890 | 58.90% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8717 | 87.17% |
| CYP2C9 inhibition | - | 0.9010 | 90.10% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9222 | 92.22% |
| CYP2C8 inhibition | - | 0.6996 | 69.96% |
| CYP inhibitory promiscuity | - | 0.7935 | 79.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5163 | 51.63% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | + | 0.6636 | 66.36% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5189 | 51.89% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.5360 | 53.60% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7658 | 76.58% |
| Acute Oral Toxicity (c) | III | 0.6780 | 67.80% |
| Estrogen receptor binding | + | 0.7778 | 77.78% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | + | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | - | 0.5496 | 54.96% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 95.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.11% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.08% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.48% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.86% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.25% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.32% | 90.71% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.26% | 95.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.78% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24775333 |
| LOTUS | LTS0242217 |
| wikiData | Q77494610 |