2-Azaniumyl-5-hydroxy-5-oxopentanoate

Details

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Internal ID a5e7f475-506d-4ecc-a96a-7ba67dc9d022
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
IUPAC Name 2-azaniumyl-5-hydroxy-5-oxopentanoate
SMILES (Canonical) C(CC(=O)O)C(C(=O)[O-])[NH3+]
SMILES (Isomeric) C(CC(=O)O)C(C(=O)[O-])[NH3+]
InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChI Key WHUUTDBJXJRKMK-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C5H9NO4
Molecular Weight 147.13 g/mol
Exact Mass 147.05315777 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -2.79
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Azaniumyl-5-hydroxy-5-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5914 59.14%
Caco-2 - 0.9559 95.59%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6203 62.03%
OATP2B1 inhibitior - 0.8408 84.08%
OATP1B1 inhibitior + 0.9571 95.71%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9798 97.98%
P-glycoprotein inhibitior - 0.9922 99.22%
P-glycoprotein substrate - 0.9714 97.14%
CYP3A4 substrate - 0.7170 71.70%
CYP2C9 substrate - 0.6049 60.49%
CYP2D6 substrate - 0.8276 82.76%
CYP3A4 inhibition - 0.9800 98.00%
CYP2C9 inhibition - 0.9730 97.30%
CYP2C19 inhibition - 0.9752 97.52%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.9077 90.77%
CYP2C8 inhibition - 0.9919 99.19%
CYP inhibitory promiscuity - 0.9956 99.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.7354 73.54%
Eye corrosion - 0.9401 94.01%
Eye irritation - 0.6519 65.19%
Skin irritation - 0.8281 82.81%
Skin corrosion + 0.6479 64.79%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8297 82.97%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5574 55.74%
skin sensitisation - 0.9787 97.87%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6696 66.96%
Acute Oral Toxicity (c) III 0.5975 59.75%
Estrogen receptor binding - 0.9521 95.21%
Androgen receptor binding - 0.8831 88.31%
Thyroid receptor binding - 0.9090 90.90%
Glucocorticoid receptor binding - 0.7400 74.00%
Aromatase binding - 0.9217 92.17%
PPAR gamma - 0.8830 88.30%
Honey bee toxicity - 0.9160 91.60%
Biodegradation + 0.9500 95.00%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.9089 90.89%

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 98.19% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.94% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.11% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.09% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.16% 91.19%

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.
Achyranthes bidentata
Acorus calamus var. angustatus
Acorus gramineus
Allium sativum
Brassica juncea
Ginkgo biloba
Sinapis alba
Tussilago farfara

Cross-Links

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PubChem 57397101
NPASS NPC291473