3beta-Hydroxy-24-norchol-5-en-23-al
| Internal ID | 97c5e28f-5a96-4daf-aa82-6deb3aeb5d1e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal |
| SMILES (Canonical) | CC(CC=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](CC=O)[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/C23H36O2/c1-15(10-13-24)19-6-7-20-18-5-4-16-14-17(25)8-11-22(16,2)21(18)9-12-23(19,20)3/h4,13,15,17-21,25H,5-12,14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1 |
| InChI Key | NFNYONNZWUAVLB-YDDBCJSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O2 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3beta-hydroxy-24-norchol-5-en-23-al |
| LMST01010302 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6179 | 61.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6567 | 65.67% |
| OATP2B1 inhibitior | - | 0.8723 | 87.23% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7379 | 73.79% |
| P-glycoprotein inhibitior | - | 0.5841 | 58.41% |
| P-glycoprotein substrate | + | 0.7111 | 71.11% |
| CYP3A4 substrate | + | 0.7243 | 72.43% |
| CYP2C9 substrate | - | 0.8285 | 82.85% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9061 | 90.61% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.9436 | 94.36% |
| CYP2C8 inhibition | - | 0.6573 | 65.73% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5027 | 50.27% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9824 | 98.24% |
| Skin irritation | + | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6352 | 63.52% |
| skin sensitisation | + | 0.5095 | 50.95% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | + | 0.8211 | 82.11% |
| Thyroid receptor binding | + | 0.6498 | 64.98% |
| Glucocorticoid receptor binding | + | 0.8434 | 84.34% |
| Aromatase binding | - | 0.5160 | 51.60% |
| PPAR gamma | - | 0.6972 | 69.72% |
| Honey bee toxicity | - | 0.7744 | 77.44% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.90% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.58% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.39% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.79% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.75% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.89% | 93.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.79% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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 | 52931323 |
| LOTUS | LTS0164161 |
| wikiData | Q105178579 |