(2S,5R,6Z)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
| Internal ID | 7335fb01-68d3-4d74-a169-fe8b9408ea80 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | (2S,5R,6Z)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol |
| SMILES (Canonical) | CC(CCC(C)O)C=C1CN2CCCC2C=C1 |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)O)/C=C/1\CN2CCC[C@H]2C=C1 |
| InChI | InChI=1S/C15H25NO/c1-12(5-6-13(2)17)10-14-7-8-15-4-3-9-16(15)11-14/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3/b14-10-/t12-,13+,15+/m1/s1 |
| InChI Key | AYXNBUOZKHOIPL-XVUJZPSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H25NO |
| Molecular Weight | 235.36 g/mol |
| Exact Mass | 235.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,5R,6Z)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s5r6z-6-8as-2358a-tetrahydro-1h-indolizin-6-ylidene-5-methylhexan-2-ol.jpg "2D Structure of (2S,5R,6Z)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8920 | 89.20% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3867 | 38.67% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8024 | 80.24% |
| P-glycoprotein inhibitior | - | 0.9652 | 96.52% |
| P-glycoprotein substrate | - | 0.5634 | 56.34% |
| CYP3A4 substrate | - | 0.5153 | 51.53% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9415 | 94.15% |
| CYP2C9 inhibition | - | 0.9285 | 92.85% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.5571 | 55.71% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6597 | 65.97% |
| Eye corrosion | - | 0.9465 | 94.65% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.6289 | 62.89% |
| Skin corrosion | - | 0.5834 | 58.34% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6407 | 64.07% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6782 | 67.82% |
| skin sensitisation | - | 0.7687 | 76.87% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.7222 | 72.22% |
| Estrogen receptor binding | - | 0.7913 | 79.13% |
| Androgen receptor binding | - | 0.9012 | 90.12% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | - | 0.6030 | 60.30% |
| Aromatase binding | - | 0.8163 | 81.63% |
| PPAR gamma | - | 0.6443 | 64.43% |
| Honey bee toxicity | - | 0.9534 | 95.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6493 | 64.93% |
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 | 98.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.77% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.18% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.14% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.74% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.84% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.82% | 93.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.58% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.22% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.99% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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 | 162955588 |
| LOTUS | LTS0205123 |
| wikiData | Q104921461 |