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2,3,4-Trihydroxybutanamide

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 0cf69026-247e-4507-9d0a-73d06d06d1c5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
IUPAC Name 2,3,4-trihydroxybutanamide
SMILES (Canonical) C(C(C(C(=O)N)O)O)O
SMILES (Isomeric) C(C(C(C(=O)N)O)O)O
InChI InChI=1S/C4H9NO4/c5-4(9)3(8)2(7)1-6/h2-3,6-8H,1H2,(H2,5,9)
InChI Key APCDJAFTHLPEKO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C4H9NO4
Molecular Weight 135.12 g/mol
Exact Mass 135.05315777 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -2.81
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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74421-65-1
NSC82043
Butanamide, 2,3,4-trihydroxy-, (-)-
871351-44-9
SCHEMBL1298893
DTXSID90292356
(-)-2,3,4-Trihydroxybutanamide
NSC-82043
AKOS006339678

2D Structure

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2D Structure of 2,3,4-Trihydroxybutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6012 60.12%
Caco-2 - 0.9778 97.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5397 53.97%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9741 97.41%
OATP1B3 inhibitior - 0.2602 26.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9778 97.78%
P-glycoprotein inhibitior - 0.9839 98.39%
P-glycoprotein substrate - 0.9729 97.29%
CYP3A4 substrate - 0.7677 76.77%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.9402 94.02%
CYP2C9 inhibition - 0.9174 91.74%
CYP2C19 inhibition - 0.9330 93.30%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition - 0.9963 99.63%
CYP inhibitory promiscuity - 0.9700 97.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7382 73.82%
Eye corrosion - 0.9846 98.46%
Eye irritation + 0.6442 64.42%
Skin irritation - 0.8313 83.13%
Skin corrosion - 0.9781 97.81%
Ames mutagenesis - 0.8654 86.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7860 78.60%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9485 94.85%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7074 70.74%
Acute Oral Toxicity (c) III 0.6110 61.10%
Estrogen receptor binding - 0.8706 87.06%
Androgen receptor binding - 0.8754 87.54%
Thyroid receptor binding - 0.7314 73.14%
Glucocorticoid receptor binding - 0.7351 73.51%
Aromatase binding - 0.8635 86.35%
PPAR gamma - 0.7801 78.01%
Honey bee toxicity - 0.9565 95.65%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.9919 99.19%

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 94.96% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.88% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.20% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.75% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.26% 99.17%

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 255930
LOTUS LTS0048986
wikiData Q77561723