Ergosterin B1
| Internal ID | dfb2ff00-092d-4a6b-baee-8fe3f59ccfa1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,12,18-22,24,29H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,27-,28+/m0/s1 |
| InChI Key | PPYVSKHEVVKIDX-LRQKMJDJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7320 | 73.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8540 | 85.40% |
| P-glycoprotein inhibitior | - | 0.4469 | 44.69% |
| P-glycoprotein substrate | - | 0.6025 | 60.25% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | + | 0.4578 | 45.78% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6832 | 68.32% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5395 | 53.95% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | III | 0.8077 | 80.77% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | + | 0.5659 | 56.59% |
| Thyroid receptor binding | + | 0.6942 | 69.42% |
| Glucocorticoid receptor binding | + | 0.7142 | 71.42% |
| Aromatase binding | - | 0.5302 | 53.02% |
| PPAR gamma | + | 0.5249 | 52.49% |
| Honey bee toxicity | - | 0.7365 | 73.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 95.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.27% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.03% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.00% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.65% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.34% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.65% | 92.88% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.83% | 94.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.66% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.16% | 93.03% |
| CHEMBL268 | P43235 | Cathepsin K | 81.13% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.41% | 100.00% |
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 | 12308947 |
| LOTUS | LTS0254371 |
| wikiData | Q105213105 |