campest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol
| Internal ID | eda5f192-1b33-4fec-b8a6-6dffc9df6a4a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-17-[(E,2R,5S)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol |
| SMILES (Canonical) | CC(C=CC(CO)C(C)(C)O)C1CC(C2(C1(CCC3C2(CC(C4(C3(CCC(C4O)O)C)O)O)O)C)O)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@@H](CO)C(C)(C)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@]4([C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)O)C)O)O |
| InChI | InChI=1S/C28H48O9/c1-15(6-7-16(14-29)23(2,3)34)17-12-20(31)28(37)24(17,4)11-9-19-25(5)10-8-18(30)22(33)27(25,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16+,17-,18+,19-,20+,21+,22+,24-,25-,26+,27-,28+/m1/s1 |
| InChI Key | HLYVWVNIGBGPKS-ALUWKOBPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H48O9 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol |
| LMST01031079 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9598 | 95.98% |
| Caco-2 | - | 0.7956 | 79.56% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6289 | 62.89% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7150 | 71.50% |
| BSEP inhibitior | - | 0.7330 | 73.30% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.8762 | 87.62% |
| CYP2C9 inhibition | - | 0.8451 | 84.51% |
| CYP2C19 inhibition | - | 0.8665 | 86.65% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.8365 | 83.65% |
| CYP2C8 inhibition | - | 0.5656 | 56.56% |
| CYP inhibitory promiscuity | - | 0.9244 | 92.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7456 | 74.56% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.5474 | 54.74% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6529 | 65.29% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9006 | 90.06% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.7488 | 74.88% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.6755 | 67.55% |
| PPAR gamma | + | 0.6026 | 60.26% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 98.68% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.01% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.65% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.77% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.48% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.81% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.28% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.17% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.12% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.56% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.66% | 97.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.16% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.42% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.34% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.51% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.43% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.42% | 95.83% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.29% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.22% | 92.97% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.03% | 98.57% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.85% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.73% | 95.58% |
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compound!
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| PubChem | 14354217 |
| LOTUS | LTS0222775 |
| wikiData | Q76423752 |