N-Acetyl-N'-(3-formyl-4-hydroxyphenyl)hydrazine
| Internal ID | d908069c-1281-4c55-846d-dca0fa2e205f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | N'-(3-formyl-4-hydroxyphenyl)acetohydrazide |
| SMILES (Canonical) | CC(=O)NNC1=CC(=C(C=C1)O)C=O |
| SMILES (Isomeric) | CC(=O)NNC1=CC(=C(C=C1)O)C=O |
| InChI | InChI=1S/C9H10N2O3/c1-6(13)10-11-8-2-3-9(14)7(4-8)5-12/h2-5,11,14H,1H3,(H,10,13) |
| InChI Key | YDBZUOZFGKBIBT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H10N2O3 |
| Molecular Weight | 194.19 g/mol |
| Exact Mass | 194.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 61172-42-7 |
| N-Acetyl-N'-(3-formyl-4-hydroxyphenyl)hydrazine |
| Antibiotic XK 90 |
| 5-(2-Acetylhydrazino)salicylaldehyd |
| XK 90 |
| BRN 0745286 |
| 5-(2-Acetylhydrazino)-2-hydroxybenzaldehyd |
| SCHEMBL17867196 |
| ACETIC ACID, 2-(3-FORMYL-4-HYDROXYPHENYL)HYDRAZIDE |
| DTXSID40210065 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.6124 | 61.24% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9065 | 90.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | - | 0.9897 | 98.97% |
| P-glycoprotein substrate | - | 0.9160 | 91.60% |
| CYP3A4 substrate | - | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.6258 | 62.58% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9043 | 90.43% |
| CYP2C9 inhibition | - | 0.8336 | 83.36% |
| CYP2C19 inhibition | - | 0.8982 | 89.82% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.8667 | 86.67% |
| CYP2C8 inhibition | - | 0.8835 | 88.35% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5166 | 51.66% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | + | 0.8512 | 85.12% |
| Skin irritation | - | 0.6967 | 69.67% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8315 | 83.15% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.6960 | 69.60% |
| Estrogen receptor binding | + | 0.6571 | 65.71% |
| Androgen receptor binding | - | 0.7436 | 74.36% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | - | 0.6663 | 66.63% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | - | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.9641 | 96.41% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8339 | 83.39% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.99% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.67% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.05% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.69% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 43559 |
| LOTUS | LTS0091700 |
| wikiData | Q75069740 |