NPs Basic Information

Name
Betaine
Molecular Formula C5H11NO2
IUPAC Name*
2-(trimethylazaniumyl)acetate
SMILES
C[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-N
Synonyms
betaine; 107-43-7; glycine betaine; oxyneurine; Trimethylglycine; lycine; Abromine; Trimethylglycocoll; 2-(trimethylazaniumyl)acetate; Glycocoll betaine; Glycylbetaine; acidin-pepsin; Rubrine C; BETAINE, ANHYDROUS; Jortaine; alpha-Earleine; trimethylammonioacetate; 2-(Trimethylammonio)Acetate; N,N,N-trimethylglycine; Trimethylaminoacetic acid; Glycine, trimethylbetaine; Loramine AMB 13; (Trimethylammonio)acetate; Glykokollbetain [German]; Trimethylaminoacetate; Acidol; Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt; Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt; Betaine anhydrous; 2-trimethylammonioacetate; AI3-24187; AI3-52598; MFCD00012123; N,N,N-trimethylammonioacetate; Betafin; BRN 3537113; GLYCINEBETAINE; CHEBI:17750; (Carboxymethyl)trimethylammonium hydroxide, inner salt; 2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt; 2-(trimethylamino)acetic acid; 3SCV180C9W; 1-Carboxy-N,N,N-trimethylmethanaminium hydroxide, inner salt; 2-N,N,N-trimethylammonio acetate; Aminocoat; Betaine (JAN); Greenstim; FinnStim; NSC-166511; Betafin BP; Betafin BCR; Novobetaine; .alpha.-Earleine; Hepastyl; BETAINE [JAN]; DSSTox_CID_2666; (Carboxymethyl)trimethylammonium hydroxide inner salt; DSSTox_RID_76680; DSSTox_GSID_22666; Glykokollbetain; 1-Carboxy-N,N,N-trimethylmethanaminium inner salt; FEMA NO. 4223; CAS-107-43-7; HSDB 7467; NCGC00015150-03; EINECS 203-490-6; trimethylglycocoll anhydride; NSC 166511; UNII-3SCV180C9W; Betaineanhydrous; Glycine-Betaine; .beta.ine; 3mam; 3ppp; Cystadane (TN); Betaine,(S); Betaine (8CI); Aquadew AN 100; 3l6h; BETAINE [VANDF]; BETAINE [FHFI]; BETAINE [HSDB]; BETAINE [INCI]; BETAINE [FCC]; BETAINE [MI]; BET; BETAINE [MART.]; BETAINE [USP-RS]; BETAINE [WHO-DD]; bmse000069; bmse000948; bmse000997; (trimethylammoniumyl)acetate; caprylic amidopropyl betaine; EC 203-490-6; SCHEMBL7739; CHEMBL1182; 4-04-00-02369 (Beilstein Handbook Reference); BETAINE [ORANGE BOOK]; (Carboxymethyl)trimethylammonium; GTPL4550; DTXSID8022666; BCP21888; HY-B0710; Tox21_113511; Tox21_301159; BDBM50103520; BETAINE ANHYDROUS [EMA EPAR]; NSC166511; STK372904; AKOS005206774; AM90357; CCG-266068; DB06756; SDCCGMLS-0066923.P001; NCGC00178605-01; NCGC00178605-02; NCGC00178605-03; NCGC00178605-08; NCGC00255057-01; Abromine; Lycine; Trimethylglycine (TMG); AS-12941; SY011295; Methanaminium, 1-carboxy-N,N,N-trimethyl-; B0455; FT-0622917; WLN: QV1K1 & 1 & 1 & Q; C00719; D07523; EN300-301715; AB00053634_03; A801696; methanaminium, carboxy-N,N,N-trimethyl-, inner salt; Methanaminium,N,N-trimethyl-, hydroxide, inner salt; Q-200708; Q10860583; Z2289798098; Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt (9CI)
CAS 107-43-7
PubChem CID 247
ChEMBL ID CHEMBL1182
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 117.15 ALogp: 0.5
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.1 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.435

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.795 MDCK Permeability: 0.00025226
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.757 20% Bioavailability (F20%): 0.552
30% Bioavailability (F30%): 0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.308 Plasma Protein Binding (PPB): 10.82%
Volume Distribution (VD): 0.854 Fu: 90.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.499
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.337
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.417
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.024

ADMET: Excretion

Clearance (CL): 2.091 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.784
Drug-inuced Liver Injury (DILI): 0.01 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.104 Maximum Recommended Daily Dose: 0.224
Skin Sensitization: 0.092 Carcinogencity: 0.052
Eye Corrosion: 0.864 Eye Irritation: 0.836
Respiratory Toxicity: 0.128
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000020 0.484 D0XB8P 1.000
ENC005538 0.350 D02KJX 0.560
ENC000008 0.286 D0G8SQ 0.484
ENC000237 0.241 D0U3IG 0.375
ENC001610 0.222 D0Q9HF 0.375
ENC000246 0.219 D0U7BW 0.375
ENC000225 0.219 D04MWJ 0.353
ENC000186 0.219 D07ZTO 0.353
ENC001900 0.216 D0C1QZ 0.333
ENC000312 0.214 D0C1PY 0.273
*Note: the compound similarity was calculated by RDKIT.