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2-Deoxyglucose

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bcc16f8a-73df-42e6-8333-e09c44be38ba
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
InChI Key VRYALKFFQXWPIH-PBXRRBTRSA-N
Popularity 15,747 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O5
Molecular Weight 164.16 g/mol
Exact Mass 164.06847348 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -2.35
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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Deoxyglucose
154-17-6
2-Desoxy-D-glucose
2-DG
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
2-Deoxy-D-mannose
2-Deoxy-D-arabinohexose
D-2-Deoxyglucose
D-arabino-2-desoxyhexose
D-Arabino-hexose, 2-deoxy-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Deoxyglucose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5804 58.04%
Caco-2 - 0.9105 91.05%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7264 72.64%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9500 95.00%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9586 95.86%
P-glycoprotein inhibitior - 0.9793 97.93%
P-glycoprotein substrate - 0.9731 97.31%
CYP3A4 substrate - 0.7046 70.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7699 76.99%
CYP3A4 inhibition - 0.9216 92.16%
CYP2C9 inhibition - 0.9270 92.70%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.8624 86.24%
CYP2C8 inhibition - 0.9895 98.95%
CYP inhibitory promiscuity - 0.9727 97.27%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.7996 79.96%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7813 78.13%
Skin corrosion - 0.9705 97.05%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6724 67.24%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9314 93.14%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5957 59.57%
Acute Oral Toxicity (c) IV 0.6214 62.14%
Estrogen receptor binding - 0.9091 90.91%
Androgen receptor binding - 0.7989 79.89%
Thyroid receptor binding - 0.7552 75.52%
Glucocorticoid receptor binding - 0.6275 62.75%
Aromatase binding - 0.8742 87.42%
PPAR gamma - 0.8366 83.66%
Honey bee toxicity - 0.9404 94.04%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.9139 91.39%

Targets

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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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.90% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.64% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 84.57% 83.82%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.08% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.76% 95.56%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 108223
LOTUS LTS0026475
wikiData Q3266534