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Arabenoic 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

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Internal ID e832c71a-d90b-40e9-ad66-7cdf744053cf
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
IUPAC Name (E)-5-hydroxy-3-methoxypent-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H10O4/c1-10-5(2-3-7)4-6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4+
InChI Key RUKBZMQXLNLXDE-SNAWJCMRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10O4
Molecular Weight 146.14 g/mol
Exact Mass 146.05790880 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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5-Hydroxy-3-methoxy-2-pentenoic acid
136468-08-1
(E)-5-hydroxy-3-methoxypent-2-enoic acid
2-Pentenoic acid, 5-hydroxy-3-methoxy-, (E)-

2D Structure

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2D Structure of Arabenoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9101 91.01%
Caco-2 + 0.7807 78.07%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7710 77.10%
OATP2B1 inhibitior - 0.8434 84.34%
OATP1B1 inhibitior + 0.9182 91.82%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9459 94.59%
P-glycoprotein inhibitior - 0.9785 97.85%
P-glycoprotein substrate - 0.9729 97.29%
CYP3A4 substrate - 0.6509 65.09%
CYP2C9 substrate + 0.5844 58.44%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.9250 92.50%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.9001 90.01%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.8154 81.54%
CYP2C8 inhibition - 0.9546 95.46%
CYP inhibitory promiscuity - 0.8545 85.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.7615 76.15%
Eye corrosion - 0.8891 88.91%
Eye irritation + 0.9296 92.96%
Skin irritation - 0.6579 65.79%
Skin corrosion - 0.8827 88.27%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7151 71.51%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5697 56.97%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.8667 86.67%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.6510 65.10%
Acute Oral Toxicity (c) III 0.5765 57.65%
Estrogen receptor binding - 0.9285 92.85%
Androgen receptor binding - 0.7803 78.03%
Thyroid receptor binding - 0.9059 90.59%
Glucocorticoid receptor binding - 0.8420 84.20%
Aromatase binding - 0.8646 86.46%
PPAR gamma - 0.7283 72.83%
Honey bee toxicity - 0.9236 92.36%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.7808 78.08%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.97% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.43% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.49% 94.33%

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 6438692
LOTUS LTS0009914
wikiData Q105245666