2-Hydroxypentanoic acid

Details

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Internal ID f3c4e07c-43a2-4bb2-8066-50aea6ff566d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
IUPAC Name 2-hydroxypentanoic acid
SMILES (Canonical) CCCC(C(=O)O)O
SMILES (Isomeric) CCCC(C(=O)O)O
InChI InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChI Key JRHWHSJDIILJAT-UHFFFAOYSA-N
Popularity 136 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O3
Molecular Weight 118.13 g/mol
Exact Mass 118.062994177 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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2-Hydroxyvaleric acid
617-31-2
2-hydroxy-pentanoic acid
DL-2-hydroxy valeric acid
(+-)-2-Hydroxypentanoic acid
EINECS 210-509-1
MFCD00065002
Pentanoic acid, 2-hydroxy-, (+-)-
AI3-06167
6450-97-1
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-Hydroxypentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9287 92.87%
Caco-2 - 0.7388 73.88%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7732 77.32%
OATP2B1 inhibitior - 0.8090 80.90%
OATP1B1 inhibitior + 0.9396 93.96%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9595 95.95%
P-glycoprotein inhibitior - 0.9841 98.41%
P-glycoprotein substrate - 0.9775 97.75%
CYP3A4 substrate - 0.7665 76.65%
CYP2C9 substrate - 0.5816 58.16%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.9664 96.64%
CYP2C9 inhibition - 0.8993 89.93%
CYP2C19 inhibition - 0.9109 91.09%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.7028 70.28%
CYP2C8 inhibition - 0.9960 99.60%
CYP inhibitory promiscuity - 0.9732 97.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7320 73.20%
Carcinogenicity (trinary) Non-required 0.6817 68.17%
Eye corrosion + 0.6964 69.64%
Eye irritation + 0.9175 91.75%
Skin irritation + 0.6677 66.77%
Skin corrosion + 0.9447 94.47%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7591 75.91%
Micronuclear - 0.8768 87.68%
Hepatotoxicity + 0.5698 56.98%
skin sensitisation - 0.6782 67.82%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.8694 86.94%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4822 48.22%
Acute Oral Toxicity (c) III 0.6442 64.42%
Estrogen receptor binding - 0.8902 89.02%
Androgen receptor binding - 0.8767 87.67%
Thyroid receptor binding - 0.9015 90.15%
Glucocorticoid receptor binding - 0.9137 91.37%
Aromatase binding - 0.8981 89.81%
PPAR gamma - 0.8690 86.90%
Honey bee toxicity - 0.9879 98.79%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.6949 69.49%

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 95.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.95% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 88.89% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.73% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.90% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.17% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 80.14% 93.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.13% 96.95%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 98009
NPASS NPC111138
LOTUS LTS0226596
wikiData Q27128300