(25S)-26-methylcampest-5-en-3beta-ol
| Internal ID | 5d5b9951-dfed-4f27-8c80-41dd5c95a5d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C29H50O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1 |
| InChI Key | KBCUEZZDVQYXRC-VMQVIPOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (25S)-24R,26-dimethylcholest-5-en-3beta-ol |
| (25S)-26-methylcampest-5-en-3beta-ol |
| CHEBI:173000 |
| LMST01031033 |
| (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5954 | 59.54% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5549 | 55.49% |
| OATP2B1 inhibitior | - | 0.5805 | 58.05% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9853 | 98.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein inhibitior | - | 0.5108 | 51.08% |
| P-glycoprotein substrate | + | 0.7960 | 79.60% |
| CYP3A4 substrate | + | 0.7228 | 72.28% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | + | 0.4542 | 45.42% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | + | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6497 | 64.97% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6352 | 63.52% |
| skin sensitisation | + | 0.5833 | 58.33% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8881 | 88.81% |
| Acute Oral Toxicity (c) | III | 0.4626 | 46.26% |
| Estrogen receptor binding | + | 0.8013 | 80.13% |
| Androgen receptor binding | + | 0.8226 | 82.26% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | - | 0.5344 | 53.44% |
| PPAR gamma | - | 0.5118 | 51.18% |
| Honey bee toxicity | - | 0.7871 | 78.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.86% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.64% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.19% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.40% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.85% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.25% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14283090 |
| LOTUS | LTS0264452 |
| wikiData | Q76423697 |