(2S)-2-hydroxy-N-[(1Z,3Z)-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]buta-1,3-dienyl]-3-methylbutanamide
| Internal ID | f60aa462-45f0-43ea-b2f1-0f29e335431a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2S)-2-hydroxy-N-[(1Z,3Z)-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]buta-1,3-dienyl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24N2O4/c1-9(2)11(17)13(19)15-7-5-6-8-16-14(20)12(18)10(3)4/h5-12,17-18H,1-4H3,(H,15,19)(H,16,20)/b7-5-,8-6-/t11-,12-/m0/s1 |
| InChI Key | VSUBZAVPZZDZOR-NHEBJRQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H24N2O4 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 98.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-2-hydroxy-N-[(1Z,3Z)-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]buta-1,3-dienyl]-3-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3828c5b0-82cc-11ee-b60a-4d9d0795df0c.jpg "2D Structure of (2S)-2-hydroxy-N-[(1Z,3Z)-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]buta-1,3-dienyl]-3-methylbutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8029 | 80.29% |
| Caco-2 | - | 0.6202 | 62.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein substrate | - | 0.9331 | 93.31% |
| CYP3A4 substrate | - | 0.7082 | 70.82% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.6663 | 66.63% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.9401 | 94.01% |
| CYP2C8 inhibition | - | 0.9928 | 99.28% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6976 | 69.76% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.7334 | 73.34% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7572 | 75.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6618 | 66.18% |
| skin sensitisation | - | 0.9299 | 92.99% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6286 | 62.86% |
| Acute Oral Toxicity (c) | III | 0.6585 | 65.85% |
| Estrogen receptor binding | - | 0.7006 | 70.06% |
| Androgen receptor binding | - | 0.4923 | 49.23% |
| Thyroid receptor binding | - | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | - | 0.5659 | 56.59% |
| Aromatase binding | - | 0.5254 | 52.54% |
| PPAR gamma | - | 0.7295 | 72.95% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.5949 | 59.49% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.53% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.17% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.16% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163023999 |
| LOTUS | LTS0174938 |
| wikiData | Q105292515 |