N-[5-(diaminomethylideneamino)pentyl]-N-[3-(3-methylbut-2-enoylamino)propyl]tetradeca-5,8,11-trienamide
| Internal ID | b3a0e48f-3edb-4b3a-a509-38cf6b5d4de2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-[5-(diaminomethylideneamino)pentyl]-N-[3-(3-methylbut-2-enoylamino)propyl]tetradeca-5,8,11-trienamide |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCC(=O)N(CCCCCN=C(N)N)CCCNC(=O)C=C(C)C |
| SMILES (Isomeric) | CCC=CCC=CCC=CCCCC(=O)N(CCCCCN=C(N)N)CCCNC(=O)C=C(C)C |
| InChI | InChI=1S/C28H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-15-19-27(35)33(22-17-14-16-20-32-28(29)30)23-18-21-31-26(34)24-25(2)3/h5-6,8-9,11-12,24H,4,7,10,13-23H2,1-3H3,(H,31,34)(H4,29,30,32) |
| InChI Key | YVDHWQRSPGILAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H49N5O2 |
| Molecular Weight | 487.70 g/mol |
| Exact Mass | 487.38862582 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of N-[5-(diaminomethylideneamino)pentyl]-N-[3-(3-methylbut-2-enoylamino)propyl]tetradeca-5,8,11-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/ed26f320-8542-11ee-bb8f-5d1b481af1c0.jpg "2D Structure of N-[5-(diaminomethylideneamino)pentyl]-N-[3-(3-methylbut-2-enoylamino)propyl]tetradeca-5,8,11-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | - | 0.8130 | 81.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5022 | 50.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7618 | 76.18% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8895 | 88.95% |
| P-glycoprotein inhibitior | + | 0.7840 | 78.40% |
| P-glycoprotein substrate | + | 0.7192 | 71.92% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.7605 | 76.05% |
| CYP2D6 inhibition | - | 0.8401 | 84.01% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | - | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.8353 | 83.53% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7530 | 75.30% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6164 | 61.64% |
| skin sensitisation | - | 0.8086 | 80.86% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7164 | 71.64% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.6264 | 62.64% |
| Androgen receptor binding | + | 0.5510 | 55.10% |
| Thyroid receptor binding | + | 0.6133 | 61.33% |
| Glucocorticoid receptor binding | - | 0.4658 | 46.58% |
| Aromatase binding | + | 0.5387 | 53.87% |
| PPAR gamma | + | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5089 | 50.89% |
| Fish aquatic toxicity | - | 0.5563 | 55.63% |
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 | 98.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 95.35% | 90.75% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 92.73% | 90.75% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 91.28% | 96.80% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.56% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.25% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.83% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.18% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.69% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 85.14% | 91.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.40% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.23% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.55% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.91% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162941649 |
| LOTUS | LTS0020157 |
| wikiData | Q105365225 |