L-Ascorbic acid, 6-deoxy-
| Internal ID | cc97a350-88da-4025-94ba-6319f297093d |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-3,4-dihydroxy-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(C1C(=C(C(=O)O1)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O |
| InChI | InChI=1S/C6H8O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2,5,7-9H,1H3/t2-,5+/m0/s1 |
| InChI Key | LGBPWIAXPVUTMY-JLAZNSOCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C6H8O5 |
| Molecular Weight | 160.12 g/mol |
| Exact Mass | 160.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| L-Ascorbic acid, 6-deoxy- |
| 6-Desoxy-L-ascorbic acid |
| 6-Deoxyascorbic acid, L- |
| UNII-9DZ32OMP3S |
| 9DZ32OMP3S |
| Ascorbic acid, 6-deoxy- |
| 528-81-4 |
| Ascorbic acid, 6-deoxy-, L- |
| L-6-deoxyascorbic acid |
| DEOXYASCORBIC ACID |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8378 | 83.78% |
| Caco-2 | - | 0.9397 | 93.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6280 | 62.80% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein substrate | - | 0.9697 | 96.97% |
| CYP3A4 substrate | - | 0.6554 | 65.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.9387 | 93.87% |
| CYP2C9 inhibition | - | 0.9116 | 91.16% |
| CYP2C19 inhibition | - | 0.8849 | 88.49% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.7293 | 72.93% |
| CYP2C8 inhibition | - | 0.9927 | 99.27% |
| CYP inhibitory promiscuity | - | 0.7770 | 77.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9152 | 91.52% |
| Eye irritation | - | 0.6902 | 69.02% |
| Skin irritation | - | 0.5120 | 51.20% |
| Skin corrosion | - | 0.7502 | 75.02% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8074 | 80.74% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | IV | 0.6485 | 64.85% |
| Estrogen receptor binding | - | 0.8023 | 80.23% |
| Androgen receptor binding | - | 0.8721 | 87.21% |
| Thyroid receptor binding | - | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | - | 0.8132 | 81.32% |
| Aromatase binding | - | 0.8344 | 83.44% |
| PPAR gamma | - | 0.6988 | 69.88% |
| Honey bee toxicity | - | 0.9189 | 91.89% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7024 | 70.24% |
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 | 92.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.55% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.58% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.62% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54679898 |
| LOTUS | LTS0017453 |
| wikiData | Q27272416 |