Cyclizidine G
| Internal ID | cff66c5a-4ed4-444d-b930-435066237284 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | (1S,2S,3S,8aR)-3-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| SMILES (Canonical) | CC(=CC=CCCO)CC1C(C(C2N1CCCC2)(C)O)O |
| SMILES (Isomeric) | C/C(=C\C=C\CCO)/C[C@H]1[C@@H]([C@@]([C@@H]2N1CCCC2)(C)O)O |
| InChI | InChI=1S/C17H29NO3/c1-13(8-4-3-7-11-19)12-14-16(20)17(2,21)15-9-5-6-10-18(14)15/h3-4,8,14-16,19-21H,5-7,9-12H2,1-2H3/b4-3+,13-8+/t14-,15+,16-,17-/m0/s1 |
| InChI Key | CCWBQLZOTVKFAJ-USNSYDTGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H29NO3 |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (1S,2S,3S,8aR)-3-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| (1S,2S,3S,8aR)-3-((2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl)-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| RefChem:129227 |
| CHEMBL4171044 |
| CHEBI:208936 |
| BDBM50286624 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | + | 0.7973 | 79.73% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5582 | 55.82% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6341 | 63.41% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.5846 | 58.46% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | + | 0.3744 | 37.44% |
| CYP3A4 inhibition | - | 0.9734 | 97.34% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.9041 | 90.41% |
| CYP2D6 inhibition | - | 0.7910 | 79.10% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | - | 0.8591 | 85.91% |
| CYP inhibitory promiscuity | - | 0.9434 | 94.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5205 | 52.05% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9965 | 99.65% |
| Skin irritation | - | 0.7132 | 71.32% |
| Skin corrosion | - | 0.8912 | 89.12% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5558 | 55.58% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4826 | 48.26% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | - | 0.5531 | 55.31% |
| Thyroid receptor binding | + | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | + | 0.7264 | 72.64% |
| Aromatase binding | - | 0.4899 | 48.99% |
| PPAR gamma | + | 0.5514 | 55.14% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5921 | 59.21% |
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 | 96.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.47% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.96% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.31% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.87% | 95.93% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.84% | 96.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.77% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.23% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.61% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.58% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.24% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.49% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.25% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589905 |
| LOTUS | LTS0248169 |
| wikiData | Q104953880 |