Asperidine B
| Internal ID | b51fcfc7-7596-4c90-bf12-0bf575270f27 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Benzylpiperidines > 2-benzylpiperidines |
| IUPAC Name | (2S,3S,6R)-2-benzyl-1-methyl-6-octylpiperidin-3-ol |
| SMILES (Canonical) | CCCCCCCCC1CCC(C(N1C)CC2=CC=CC=C2)O |
| SMILES (Isomeric) | CCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1C)CC2=CC=CC=C2)O |
| InChI | InChI=1S/C21H35NO/c1-3-4-5-6-7-11-14-19-15-16-21(23)20(22(19)2)17-18-12-9-8-10-13-18/h8-10,12-13,19-21,23H,3-7,11,14-17H2,1-2H3/t19-,20+,21+/m1/s1 |
| InChI Key | IFEQGXBZTSVFMN-HKBOAZHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H35NO |
| Molecular Weight | 317.50 g/mol |
| Exact Mass | 317.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL4246670 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.8137 | 81.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4774 | 47.74% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6543 | 65.43% |
| P-glycoprotein inhibitior | - | 0.8207 | 82.07% |
| P-glycoprotein substrate | + | 0.5450 | 54.50% |
| CYP3A4 substrate | + | 0.5245 | 52.45% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | + | 0.7367 | 73.67% |
| CYP3A4 inhibition | - | 0.7812 | 78.12% |
| CYP2C9 inhibition | - | 0.9155 | 91.55% |
| CYP2C19 inhibition | - | 0.8168 | 81.68% |
| CYP2D6 inhibition | + | 0.7537 | 75.37% |
| CYP1A2 inhibition | - | 0.7168 | 71.68% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.8519 | 85.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.6385 | 63.85% |
| Skin corrosion | - | 0.5628 | 56.28% |
| Ames mutagenesis | - | 0.8191 | 81.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8292 | 82.92% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7595 | 75.95% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8833 | 88.33% |
| Acute Oral Toxicity (c) | III | 0.6850 | 68.50% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | - | 0.5983 | 59.83% |
| Thyroid receptor binding | - | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | - | 0.5982 | 59.82% |
| Aromatase binding | - | 0.6936 | 69.36% |
| PPAR gamma | - | 0.6132 | 61.32% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7311 | 73.11% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.97% | 89.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.03% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.84% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.64% | 92.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.78% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.83% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.44% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.66% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.37% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.08% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.62% | 93.04% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.19% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.99% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145984546 |
| LOTUS | LTS0150845 |
| wikiData | Q105112112 |