(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
| Internal ID | e476a896-e4f1-4979-b805-c2b2f4343285 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid |
| SMILES (Canonical) | C1=CC(C(C(=C1)C(=O)O)N)O |
| SMILES (Isomeric) | C1=C[C@H]([C@@H](C(=C1)C(=O)O)N)O |
| InChI | InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 |
| InChI Key | XBTXTLKLSHACSS-PHDIDXHHSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C7H9NO3 |
| Molecular Weight | 155.15 g/mol |
| Exact Mass | 155.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid |
| (2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid |
| trans-2,3-dihydro-3-hydroxyanthranilic acid |
| SCHEMBL4317430 |
| CHEBI:60843 |
| Q27093190 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4995 | 49.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein inhibitior | - | 0.9864 | 98.64% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.7511 | 75.11% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.9155 | 91.55% |
| CYP2C19 inhibition | - | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.8078 | 80.78% |
| CYP2C8 inhibition | - | 0.8937 | 89.37% |
| CYP inhibitory promiscuity | - | 0.9139 | 91.39% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6960 | 69.60% |
| Carcinogenicity (trinary) | Non-required | 0.6650 | 66.50% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.7701 | 77.01% |
| Skin irritation | - | 0.7119 | 71.19% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9356 | 93.56% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.6422 | 64.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | - | 0.9580 | 95.80% |
| Androgen receptor binding | - | 0.9171 | 91.71% |
| Thyroid receptor binding | - | 0.7818 | 78.18% |
| Glucocorticoid receptor binding | - | 0.8410 | 84.10% |
| Aromatase binding | - | 0.9344 | 93.44% |
| PPAR gamma | - | 0.7268 | 72.68% |
| Honey bee toxicity | - | 0.9017 | 90.17% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3959 | 39.59% |
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 | 92.85% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.73% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.87% | 95.71% |
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 | 46936304 |
| LOTUS | LTS0030443 |
| wikiData | Q27093190 |