Anibamine
| Internal ID | 44bcc2db-f2f5-4a0f-b221-bae5b9581408 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines |
| IUPAC Name | 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium |
| SMILES (Canonical) | CCCCCCCCC=CC1=C(C(=C2CCC[N+]2=C1C)C=CCCCCCCCC)C |
| SMILES (Isomeric) | CCCCCCCC/C=C\C1=C(C(=C2CCC[N+]2=C1C)/C=C\CCCCCCCC)C |
| InChI | InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19-,23-20- |
| InChI Key | LOTZSYKJMYSNJV-IKJQKJQYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C30H50N+ |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.394325599 g/mol |
| Topological Polar Surface Area (TPSA) | 3.90 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 9.06 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium |
| CHEMBL469649 |
| CHEMBL1186558 |
| BDBM50242053 |
| 1H-Indolizinium, 6,8-di-(1Z)-1-decenyl-2,3-dihydro-5,7-dimethyl- |
| 6,8-didec-(1Z)-enyl-5,7-dimethyl-2,3-dihydro-1H-indolizinium trifluoroacetic acid salt |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.5539 | 55.39% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4144 | 41.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8290 | 82.90% |
| P-glycoprotein inhibitior | + | 0.8332 | 83.32% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7652 | 76.52% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | + | 0.6667 | 66.67% |
| CYP2D6 inhibition | - | 0.5200 | 52.00% |
| CYP1A2 inhibition | + | 0.6774 | 67.74% |
| CYP2C8 inhibition | - | 0.7973 | 79.73% |
| CYP inhibitory promiscuity | + | 0.5655 | 56.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.7255 | 72.55% |
| Skin irritation | - | 0.6349 | 63.49% |
| Skin corrosion | - | 0.7659 | 76.59% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7155 | 71.55% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7387 | 73.87% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.7396 | 73.96% |
| Androgen receptor binding | - | 0.6931 | 69.31% |
| Thyroid receptor binding | + | 0.6777 | 67.77% |
| Glucocorticoid receptor binding | - | 0.5373 | 53.73% |
| Aromatase binding | + | 0.5780 | 57.80% |
| PPAR gamma | + | 0.6776 | 67.76% |
| Honey bee toxicity | - | 0.9712 | 97.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7253 | 72.53% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.59% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.34% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.27% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 96.17% | 89.76% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.30% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.53% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.43% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.52% | 91.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.67% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.97% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.26% | 95.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.63% | 97.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.36% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6479877 |
| LOTUS | LTS0008316 |
| wikiData | Q105154922 |