Cyclizidine B
| Internal ID | fa32ff55-9fbc-4727-88f8-3505805f7c25 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | (1S,2S,3S,8aR)-3-[(1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl]-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27NO2/c1-12(6-7-13-8-9-13)11-14-16(19)17(2,20)15-5-3-4-10-18(14)15/h6-7,11,13-16,19-20H,3-5,8-10H2,1-2H3/b7-6+,12-11+/t14-,15+,16-,17-/m0/s1 |
| InChI Key | ABNQIBOOQKGLRG-BPODRKPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H27NO2 |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,2S,3S,8aR)-3-[(1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl]-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| (1S,2S,3S,8aR)-3-((1E,3E)-4-cyclopropyl-2-methylbuta-1,3-dienyl)-1-methyl-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,2-diol |
| RefChem:129222 |
| CHEMBL4167272 |
| CHEBI:208904 |
| BDBM50286631 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | + | 0.8037 | 80.37% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5883 | 58.83% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6926 | 69.26% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.6998 | 69.98% |
| CYP3A4 substrate | + | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3838 | 38.38% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.8432 | 84.32% |
| CYP2D6 inhibition | - | 0.6798 | 67.98% |
| CYP1A2 inhibition | - | 0.7184 | 71.84% |
| CYP2C8 inhibition | - | 0.8717 | 87.17% |
| CYP inhibitory promiscuity | - | 0.8428 | 84.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9978 | 99.78% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.8779 | 87.79% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7032 | 70.32% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.7821 | 78.21% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4658 | 46.58% |
| Acute Oral Toxicity (c) | III | 0.5435 | 54.35% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | - | 0.6282 | 62.82% |
| Thyroid receptor binding | + | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | - | 0.5731 | 57.31% |
| PPAR gamma | + | 0.5995 | 59.95% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3808 | 38.08% |
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 | 94.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.08% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.05% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.83% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.54% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.10% | 98.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.96% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.95% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.75% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.33% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.25% | 93.00% |
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 | 139589900 |
| LOTUS | LTS0050366 |
| wikiData | Q105161855 |