N'-[3-(1-azacyclopentadeca-7,10-dien-1-yl)propyl]propane-1,3-diamine
| Internal ID | 839a663d-dcab-40a2-964a-355f84c4fae4 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | N'-[3-(1-azacyclopentadeca-7,10-dien-1-yl)propyl]propane-1,3-diamine |
| SMILES (Canonical) | C1CCC=CCC=CCCCCN(CC1)CCCNCCCN |
| SMILES (Isomeric) | C1CCC=CCC=CCCCCN(CC1)CCCNCCCN |
| InChI | InChI=1S/C20H39N3/c21-15-13-16-22-17-14-20-23-18-11-9-7-5-3-1-2-4-6-8-10-12-19-23/h1,3-4,6,22H,2,5,7-21H2 |
| InChI Key | FHSUONXFSIWRQD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H39N3 |
| Molecular Weight | 321.50 g/mol |
| Exact Mass | 321.314398257 g/mol |
| Topological Polar Surface Area (TPSA) | 41.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N'-[3-(1-azacyclopentadeca-7,10-dien-1-yl)propyl]propane-1,3-diamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-1-azacyclopentadeca-710-dien-1-ylpropylpropane-13-diamine.jpg "2D Structure of N'-[3-(1-azacyclopentadeca-7,10-dien-1-yl)propyl]propane-1,3-diamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8996 | 89.96% |
| Caco-2 | + | 0.5234 | 52.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein inhibitior | - | 0.7956 | 79.56% |
| P-glycoprotein substrate | + | 0.6506 | 65.06% |
| CYP3A4 substrate | - | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | + | 0.5488 | 54.88% |
| CYP3A4 inhibition | - | 0.9633 | 96.33% |
| CYP2C9 inhibition | - | 0.9297 | 92.97% |
| CYP2C19 inhibition | - | 0.9247 | 92.47% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.8097 | 80.97% |
| CYP2C8 inhibition | - | 0.9198 | 91.98% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5548 | 55.48% |
| Eye corrosion | + | 0.9157 | 91.57% |
| Eye irritation | - | 0.6016 | 60.16% |
| Skin irritation | + | 0.7007 | 70.07% |
| Skin corrosion | + | 0.8656 | 86.56% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3778 | 37.78% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8960 | 89.60% |
| Acute Oral Toxicity (c) | III | 0.6208 | 62.08% |
| Estrogen receptor binding | - | 0.5292 | 52.92% |
| Androgen receptor binding | - | 0.8505 | 85.05% |
| Thyroid receptor binding | + | 0.6693 | 66.93% |
| Glucocorticoid receptor binding | - | 0.7514 | 75.14% |
| Aromatase binding | - | 0.5969 | 59.69% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.9447 | 94.47% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.8649 | 86.49% |
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 |
|---|---|---|---|---|
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 97.62% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 95.28% | 83.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.16% | 86.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 87.93% | 90.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.36% | 96.25% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 87.11% | 93.90% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.16% | 96.61% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 86.16% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.00% | 80.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.67% | 96.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.32% | 96.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.31% | 95.83% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.10% | 95.34% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.00% | 89.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.31% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.48% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85354082 |
| LOTUS | LTS0252969 |
| wikiData | Q104995452 |