Zeamine II
| Internal ID | 37e589fd-6696-4dbd-ac14-b96defb1246d |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,3-aminoalcohols |
| IUPAC Name | 1,11,19,27,35-pentaaminotetracontan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H87N5O/c1-2-3-16-25-36(42)26-17-8-4-9-18-27-37(43)28-19-10-5-11-20-29-38(44)30-21-12-6-13-22-31-39(45)32-23-14-7-15-24-33-40(46)34-35-41/h36-40,46H,2-35,41-45H2,1H3 |
| InChI Key | QVJLJUGKWQHFPM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H87N5O |
| Molecular Weight | 654.20 g/mol |
| Exact Mass | 653.69106242 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 38 |
| RefChem:195887 |
| 1,11,19,27,35-PENTAAMINOTETRACONTAN-3-OL |
| SCHEMBL13366823 |
| CHEBI:221818 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.8189 | 81.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.8397 | 83.97% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5345 | 53.45% |
| P-glycoprotein inhibitior | - | 0.4372 | 43.72% |
| P-glycoprotein substrate | - | 0.7626 | 76.26% |
| CYP3A4 substrate | - | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4911 | 49.11% |
| CYP3A4 inhibition | - | 0.9799 | 97.99% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | - | 0.6372 | 63.72% |
| CYP1A2 inhibition | - | 0.6031 | 60.31% |
| CYP2C8 inhibition | - | 0.9107 | 91.07% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | + | 0.6907 | 69.07% |
| Eye irritation | - | 0.8522 | 85.22% |
| Skin irritation | - | 0.6462 | 64.62% |
| Skin corrosion | + | 0.5350 | 53.50% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6189 | 61.89% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6115 | 61.15% |
| skin sensitisation | - | 0.6493 | 64.93% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8967 | 89.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.6217 | 62.17% |
| Estrogen receptor binding | + | 0.7728 | 77.28% |
| Androgen receptor binding | - | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.5804 | 58.04% |
| Aromatase binding | + | 0.5616 | 56.16% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.9859 | 98.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6278 | 62.78% |
| Fish aquatic toxicity | - | 0.7885 | 78.85% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.96% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.63% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.20% | 87.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.27% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.21% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.20% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.90% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.91% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.61% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.56% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.31% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.47% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.08% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.88% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.47% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.91% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.67% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
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 | 46200322 |
| LOTUS | LTS0149205 |
| wikiData | Q104196251 |