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Betaine aldehyde

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 fa6845c1-d85f-4a2c-b363-642532ba9e1a
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Tetraalkylammonium salts
IUPAC Name trimethyl(2-oxoethyl)azanium
SMILES (Canonical) C[N+](C)(C)CC=O
SMILES (Isomeric) C[N+](C)(C)CC=O
InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChI Key SXKNCCSPZDCRFD-UHFFFAOYSA-N
Popularity 242 references in papers

Physical and Chemical Properties

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Molecular Formula C5H12NO+
Molecular Weight 102.15 g/mol
Exact Mass 102.091889006 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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glycine betaine aldehyde
trimethyl(2-oxoethyl)azanium
7418-61-3
DEI7V5X7RB
Ethanaminium, N,N,N-trimethyl-2-oxo-
CHEBI:15710
DTXSID20225152
RefChem:567994
DTXCID20147643
Trimethyl(formylmethyl)ammonium
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Betaine aldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9354 93.54%
Caco-2 + 0.8405 84.05%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6150 61.50%
OATP2B1 inhibitior - 0.8712 87.12%
OATP1B1 inhibitior + 0.9329 93.29%
OATP1B3 inhibitior + 0.9497 94.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9302 93.02%
P-glycoprotein inhibitior - 0.9806 98.06%
P-glycoprotein substrate - 0.9743 97.43%
CYP3A4 substrate - 0.7457 74.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7553 75.53%
CYP3A4 inhibition - 0.9667 96.67%
CYP2C9 inhibition - 0.9609 96.09%
CYP2C19 inhibition - 0.9491 94.91%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.9219 92.19%
CYP2C8 inhibition - 0.9886 98.86%
CYP inhibitory promiscuity - 0.9663 96.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.7126 71.26%
Eye corrosion + 0.9149 91.49%
Eye irritation + 0.9930 99.30%
Skin irritation + 0.7137 71.37%
Skin corrosion + 0.8502 85.02%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7618 76.18%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6961 69.61%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding - 0.9530 95.30%
Androgen receptor binding - 0.9543 95.43%
Thyroid receptor binding - 0.8900 89.00%
Glucocorticoid receptor binding - 0.8251 82.51%
Aromatase binding - 0.8441 84.41%
PPAR gamma - 0.9102 91.02%
Honey bee toxicity - 0.9572 95.72%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.9395 93.95%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 12.6 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.22% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.20% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 82.32% 89.63%

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 249
LOTUS LTS0129497
wikiData Q10859645