6-Amino-1-formyl-5-hydroxy-1,3-cyclohexadiene
| Internal ID | fb93ddf5-b7b7-442e-ba31-e9168df75ee5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde |
| SMILES (Canonical) | C1=CC(C(C(=C1)C=O)N)O |
| SMILES (Isomeric) | C1=C[C@@H]([C@H](C(=C1)C=O)N)O |
| InChI | InChI=1S/C7H9NO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,6-7,10H,8H2/t6-,7-/m0/s1 |
| InChI Key | CAMXQXZPGMWBPD-BQBZGAKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H9NO2 |
| Molecular Weight | 139.15 g/mol |
| Exact Mass | 139.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 60046-57-3 |
| (5S,6S)-6-Amino-1-formyl-5-hydroxyl-1,3-cyclohexadiene |
| 6-Amino-1-formyl-5-hydroxy-1,3-cyclohexadiene |
| Antibiotic P 3355 |
| BRN 2962460 |
| (5S-E)-6-Amino-5-hydroxy-1,3-cyclohexadiene-1-carboxaldehyde |
| DTXSID90208775 |
| 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 6-AMINO-5-HYDROXY-, (5S-E)- |
| 1,3-Cyclohexadiene-1-carboxaldehyde, 6-amino-5-hydroxy-, (5S-trans)- |
| P3355 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6994 | 69.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4367 | 43.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9807 | 98.07% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9303 | 93.03% |
| CYP3A4 substrate | - | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.7653 | 76.53% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.9191 | 91.91% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.7412 | 74.12% |
| CYP2C8 inhibition | - | 0.9337 | 93.37% |
| CYP inhibitory promiscuity | - | 0.8577 | 85.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6410 | 64.10% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | + | 0.7582 | 75.82% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9007 | 90.07% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.5484 | 54.84% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | - | 0.9736 | 97.36% |
| Androgen receptor binding | - | 0.9119 | 91.19% |
| Thyroid receptor binding | - | 0.8258 | 82.58% |
| Glucocorticoid receptor binding | - | 0.8409 | 84.09% |
| Aromatase binding | - | 0.9206 | 92.06% |
| PPAR gamma | - | 0.8660 | 86.60% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6008 | 60.08% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.84% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.48% | 91.11% |
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 | 43186 |
| LOTUS | LTS0025050 |
| wikiData | Q76003233 |