N1-acetyl-N7-o-hydroxyphenylacetyl cadaverine
| Internal ID | 703f518c-2b4d-4192-bd38-343e694e1939 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | N-(5-acetamidopentyl)-2-(2-hydroxyphenyl)acetamide |
| SMILES (Canonical) | CC(=O)NCCCCCNC(=O)CC1=CC=CC=C1O |
| SMILES (Isomeric) | CC(=O)NCCCCCNC(=O)CC1=CC=CC=C1O |
| InChI | InChI=1S/C15H22N2O3/c1-12(18)16-9-5-2-6-10-17-15(20)11-13-7-3-4-8-14(13)19/h3-4,7-8,19H,2,5-6,9-11H2,1H3,(H,16,18)(H,17,20) |
| InChI Key | DSOWRSXAAJKZSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22N2O3 |
| Molecular Weight | 278.35 g/mol |
| Exact Mass | 278.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9488 | 94.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9409 | 94.09% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | + | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.7889 | 78.89% |
| CYP3A4 inhibition | - | 0.6267 | 62.67% |
| CYP2C9 inhibition | - | 0.8416 | 84.16% |
| CYP2C19 inhibition | - | 0.6610 | 66.10% |
| CYP2D6 inhibition | - | 0.8118 | 81.18% |
| CYP1A2 inhibition | - | 0.7593 | 75.93% |
| CYP2C8 inhibition | - | 0.8983 | 89.83% |
| CYP inhibitory promiscuity | - | 0.9045 | 90.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4643 | 46.43% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.9051 | 90.51% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.7514 | 75.14% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5309 | 53.09% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | - | 0.7314 | 73.14% |
| Aromatase binding | - | 0.5407 | 54.07% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.9775 | 97.75% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5463 | 54.63% |
| Fish aquatic toxicity | + | 0.7360 | 73.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.54% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.30% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.99% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.80% | 90.00% |
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 | 139591678 |
| LOTUS | LTS0271662 |
| wikiData | Q103818677 |