Certonardosterol Q4
| Internal ID | add08b6f-a033-4f4b-bfee-36ecb7df5f91 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,4R,5S,6S,9R,10R,13R,17R)-3,4,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O5/c1-15(14-28)6-5-7-16(2)19-13-22(31)23-17-12-21(30)24-25(32)20(29)9-11-26(24,3)18(17)8-10-27(19,23)4/h15-16,18-21,24-25,28-30,32H,5-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,24-,25-,26+,27+/m0/s1 |
| InChI Key | JOAPSFJTOPVEGH-MHEGHELOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL456740 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.5962 | 59.62% |
| Blood Brain Barrier | + | 0.7390 | 73.90% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7741 | 77.41% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.8815 | 88.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6335 | 63.35% |
| BSEP inhibitior | + | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.6275 | 62.75% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.6764 | 67.64% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.9153 | 91.53% |
| CYP2C9 inhibition | - | 0.8959 | 89.59% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9179 | 91.79% |
| CYP2C8 inhibition | - | 0.8168 | 81.68% |
| CYP inhibitory promiscuity | - | 0.9369 | 93.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7186 | 71.86% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | + | 0.6023 | 60.23% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4306 | 43.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6422 | 64.22% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.7663 | 76.63% |
| Estrogen receptor binding | + | 0.7702 | 77.02% |
| Androgen receptor binding | + | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.6196 | 61.96% |
| PPAR gamma | - | 0.5248 | 52.48% |
| Honey bee toxicity | - | 0.8985 | 89.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 | 97.78% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.12% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.55% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.16% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.87% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.35% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.37% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.74% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.70% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.85% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.41% | 96.33% |
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 | 21589763 |
| LOTUS | LTS0063783 |
| wikiData | Q105132209 |