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Deoxyribulose

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 eb5b550a-8478-416f-b585-cde33804655b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
IUPAC Name (3R,4R)-3,4,5-trihydroxypentan-2-one
SMILES (Canonical) CC(=O)C(C(CO)O)O
SMILES (Isomeric) CC(=O)[C@@H]([C@@H](CO)O)O
InChI InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5+/m1/s1
InChI Key IGUZJYCAXLYZEE-UHNVWZDZSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O4
Molecular Weight 134.13 g/mol
Exact Mass 134.05790880 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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SCHEMBL9275294
AKOS006288256

2D Structure

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2D Structure of Deoxyribulose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7193 71.93%
Caco-2 - 0.9070 90.70%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6778 67.78%
OATP2B1 inhibitior - 0.8483 84.83%
OATP1B1 inhibitior + 0.9638 96.38%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9559 95.59%
P-glycoprotein inhibitior - 0.9823 98.23%
P-glycoprotein substrate - 0.9664 96.64%
CYP3A4 substrate - 0.7193 71.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition - 0.8939 89.39%
CYP2C9 inhibition - 0.9401 94.01%
CYP2C19 inhibition - 0.9521 95.21%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition - 0.9970 99.70%
CYP inhibitory promiscuity - 0.9666 96.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.7901 79.01%
Eye corrosion - 0.9690 96.90%
Eye irritation + 0.6237 62.37%
Skin irritation - 0.7325 73.25%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7637 76.37%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9325 93.25%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.5746 57.46%
Acute Oral Toxicity (c) IV 0.7169 71.69%
Estrogen receptor binding - 0.9044 90.44%
Androgen receptor binding - 0.8852 88.52%
Thyroid receptor binding - 0.8093 80.93%
Glucocorticoid receptor binding - 0.8334 83.34%
Aromatase binding - 0.8750 87.50%
PPAR gamma - 0.8644 86.44%
Honey bee toxicity - 0.9734 97.34%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.9539 95.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.48% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.51% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.71% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.68% 97.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.89% 98.75%

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.
Vepris louisii

Cross-Links

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PubChem 55253566
LOTUS LTS0030157
wikiData Q104983808