6-dehydroxy-6beta-bromogabosine C
| Internal ID | e0c04b8c-5099-45d2-aafe-4414541ba0ff |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4R,5R,6R)-6-bromo-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one |
| SMILES (Canonical) | C1=C(C(=O)C(C(C1O)O)Br)CO |
| SMILES (Isomeric) | C1=C(C(=O)[C@@H]([C@@H]([C@@H]1O)O)Br)CO |
| InChI | InChI=1S/C7H9BrO4/c8-5-6(11)3(2-9)1-4(10)7(5)12/h1,4-5,7,9-10,12H,2H2/t4-,5+,7-/m1/s1 |
| InChI Key | LEAJUGIPDBPIEB-JCGDXUMPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H9BrO4 |
| Molecular Weight | 237.05 g/mol |
| Exact Mass | 235.96842 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 6-dehydroxy-6beta-bromogabosine C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9179 | 91.79% |
| Caco-2 | - | 0.7506 | 75.06% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7749 | 77.49% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9775 | 97.75% |
| CYP3A4 substrate | - | 0.6341 | 63.41% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.8431 | 84.31% |
| CYP1A2 inhibition | - | 0.5413 | 54.13% |
| CYP2C8 inhibition | - | 0.9817 | 98.17% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7599 | 75.99% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9385 | 93.85% |
| Eye irritation | + | 0.7641 | 76.41% |
| Skin irritation | - | 0.6318 | 63.18% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8370 | 83.70% |
| Micronuclear | - | 0.6567 | 65.67% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5971 | 59.71% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.5931 | 59.31% |
| Estrogen receptor binding | - | 0.8621 | 86.21% |
| Androgen receptor binding | - | 0.7969 | 79.69% |
| Thyroid receptor binding | - | 0.8185 | 81.85% |
| Glucocorticoid receptor binding | - | 0.8004 | 80.04% |
| Aromatase binding | - | 0.8228 | 82.28% |
| PPAR gamma | - | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9078 | 90.78% |
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 | 92.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.10% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132606960 |
| LOTUS | LTS0209560 |
| wikiData | Q105150479 |