3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
| Internal ID | bbfa248d-ba3a-4d40-9e7d-c1df8557cb58 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)C=O)O)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C |
| InChI | InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 |
| InChI Key | HCOOTBJPHHNRCV-AQTSNUJDSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEBI:16286 |
| LMST01010204 |
| Q27101832 |
| (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5495 | 54.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7137 | 71.37% |
| OATP2B1 inhibitior | - | 0.5791 | 57.91% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8277 | 82.77% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5157 | 51.57% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | - | 0.8752 | 87.52% |
| CYP2C19 inhibition | - | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.9028 | 90.28% |
| CYP2C8 inhibition | - | 0.8463 | 84.63% |
| CYP inhibitory promiscuity | - | 0.7632 | 76.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5085 | 50.85% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | + | 0.6332 | 63.32% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4515 | 45.15% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5807 | 58.07% |
| skin sensitisation | - | 0.5805 | 58.05% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7078 | 70.78% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.5487 | 54.87% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.8393 | 83.93% |
| Aromatase binding | - | 0.5682 | 56.82% |
| PPAR gamma | + | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 95.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.71% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.82% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.85% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.66% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.49% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.73% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.30% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.49% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.72% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.46% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21145202 |
| LOTUS | LTS0201622 |
| wikiData | Q27101832 |