Certonardosterol B2
| Internal ID | be6934fb-5b25-450d-919f-0d19501b5224 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O5/c1-15(17(3)14-29)6-7-16(2)20-13-23(32)24-18-12-22(31)25-26(33)21(30)9-11-27(25,4)19(18)8-10-28(20,24)5/h6-7,15-26,29-33H,8-14H2,1-5H3/b7-6+/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,26+,27-,28-/m1/s1 |
| InChI Key | KCGCBQKWOISAIN-PEMGVVNGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H48O5 |
| Molecular Weight | 464.70 g/mol |
| Exact Mass | 464.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL463508 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | - | 0.7262 | 72.62% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5480 | 54.80% |
| OATP2B1 inhibitior | - | 0.5805 | 58.05% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7150 | 71.50% |
| BSEP inhibitior | - | 0.7611 | 76.11% |
| P-glycoprotein inhibitior | - | 0.6520 | 65.20% |
| P-glycoprotein substrate | - | 0.5963 | 59.63% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.7622 | 76.22% |
| CYP3A4 inhibition | - | 0.8630 | 86.30% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | - | 0.6960 | 69.60% |
| CYP inhibitory promiscuity | - | 0.9359 | 93.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7416 | 74.16% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | + | 0.4940 | 49.40% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7822 | 78.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6924 | 69.24% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5922 | 59.22% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8637 | 86.37% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7384 | 73.84% |
| Androgen receptor binding | + | 0.6819 | 68.19% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | + | 0.6234 | 62.34% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.5389 | 53.89% |
| Honey bee toxicity | - | 0.6914 | 69.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.81% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.31% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.35% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.15% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 89.50% | 96.01% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.99% | 99.35% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.23% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.02% | 88.81% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.63% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.66% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.62% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.49% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.09% | 96.77% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.58% | 97.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.08% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.95% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.21% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11363273 |
| LOTUS | LTS0151767 |
| wikiData | Q105138720 |