PlantaeDB Logo
Login Sign-up

2-Hydroxy-3-methylbutyric acid

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

Top
Internal ID 35bee49a-13ed-4d70-94c2-182d7e836a38
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
IUPAC Name 2-hydroxy-3-methylbutanoic acid
SMILES (Canonical) CC(C)C(C(=O)O)O
SMILES (Isomeric) CC(C)C(C(=O)O)O
InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
InChI Key NGEWQZIDQIYUNV-UHFFFAOYSA-N
Popularity 306 references in papers

Physical and Chemical Properties

Top
Molecular Formula C5H10O3
Molecular Weight 118.13 g/mol
Exact Mass 118.062994177 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
2-Hydroxy-3-methylbutanoic acid
4026-18-0
2-Hydroxyisovaleric acid
alpha-hydroxyisovaleric acid
2-Oxyisovaleric acid
600-37-3
Butanoic acid, 2-hydroxy-3-methyl-
3-Methyl-2-hydroxybutyric acid
D-Valic acid
L-Valic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2-Hydroxy-3-methylbutyric acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9597 95.97%
Caco-2 - 0.8272 82.72%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8480 84.80%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9623 96.23%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9393 93.93%
P-glycoprotein inhibitior - 0.9836 98.36%
P-glycoprotein substrate - 0.9906 99.06%
CYP3A4 substrate - 0.7946 79.46%
CYP2C9 substrate + 0.6136 61.36%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.9715 97.15%
CYP2C9 inhibition - 0.7695 76.95%
CYP2C19 inhibition - 0.9762 97.62%
CYP2D6 inhibition - 0.9632 96.32%
CYP1A2 inhibition - 0.9646 96.46%
CYP2C8 inhibition - 0.9983 99.83%
CYP inhibitory promiscuity - 0.9796 97.96%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.5060 50.60%
Carcinogenicity (trinary) Non-required 0.7877 78.77%
Eye corrosion + 0.9592 95.92%
Eye irritation + 0.9102 91.02%
Skin irritation + 0.6759 67.59%
Skin corrosion + 0.6576 65.76%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8405 84.05%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5800 58.00%
skin sensitisation - 0.7577 75.77%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.8359 83.59%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.4550 45.50%
Acute Oral Toxicity (c) III 0.7367 73.67%
Estrogen receptor binding - 0.9376 93.76%
Androgen receptor binding - 0.8796 87.96%
Thyroid receptor binding - 0.8642 86.42%
Glucocorticoid receptor binding - 0.8572 85.72%
Aromatase binding - 0.9139 91.39%
PPAR gamma - 0.9037 90.37%
Honey bee toxicity - 0.9698 96.98%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.9600 96.00%
Fish aquatic toxicity - 0.5675 56.75%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 96.26% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.74% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.64% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.80% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.37% 100.00%

Plants that contains it

Top
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

Top
PubChem 99823
LOTUS LTS0006606
wikiData Q27104874