3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
| Internal ID | 1c3d855b-4dcd-4d38-8dc7-4aca500923d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CC(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)/C)/C)/C)C |
| InChI | InChI=1S/C34H65N4O/c1-30(2)17-12-18-31(3)19-13-20-32(4)21-14-22-33(5)29-34(39)36-24-16-28-38(8,9)26-11-10-25-37(6,7)27-15-23-35/h17,19,21,29H,10-16,18,20,22-28,35H2,1-9H3/q+1/p+1/b31-19+,32-21+,33-29- |
| InChI Key | CENDAKYLVBQITO-NRGYNBSRSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H66N4O+2 |
| Molecular Weight | 546.90 g/mol |
| Exact Mass | 546.52366274 g/mol |
| Topological Polar Surface Area (TPSA) | 55.10 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium](https://plantaedb.com/storage/docs/compounds/2023/11/2c5b0760-8536-11ee-acb3-999fa428d067.jpg "2D Structure of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7307 | 73.07% |
| Caco-2 | - | 0.7797 | 77.97% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.7085 | 70.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8454 | 84.54% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.5394 | 53.94% |
| CYP3A4 substrate | + | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.9661 | 96.61% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | - | 0.8096 | 80.96% |
| CYP2C8 inhibition | - | 0.8525 | 85.25% |
| CYP inhibitory promiscuity | - | 0.9870 | 98.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9042 | 90.42% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.7222 | 72.22% |
| Skin corrosion | - | 0.5514 | 55.14% |
| Ames mutagenesis | - | 0.5792 | 57.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7300 | 73.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.8574 | 85.74% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.7226 | 72.26% |
| Estrogen receptor binding | + | 0.7268 | 72.68% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.6010 | 60.10% |
| Glucocorticoid receptor binding | + | 0.5706 | 57.06% |
| Aromatase binding | + | 0.6139 | 61.39% |
| PPAR gamma | + | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6476 | 64.76% |
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 | 96.35% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.79% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.44% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.41% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.27% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.63% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.49% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.17% | 97.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.47% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.85% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.75% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10628075 |
| LOTUS | LTS0086578 |
| wikiData | Q104955880 |