NPs Basic Information

Name
(R,R)-2,3-butanediol
Molecular Formula C4H10O2
IUPAC Name*
(2R,3R)-butane-2,3-diol
SMILES
C[C@H]([C@@H](C)O)O
InChI
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKey
OWBTYPJTUOEWEK-QWWZWVQMSA-N
Synonyms
24347-58-8; (2R,3R)-butane-2,3-diol; (R,R)-2,3-butanediol; (2R,3R)-(-)-2,3-Butanediol; (R,R)-Butane-2,3-diol; 2,3-Butanediol, (-)-; (2R,3R)-2,3-butanediol; 6982-25-8; (R,R)-(-)-2,3-Butanediol; D-(-)-2,3-Butanediol; (R,R)-(-)-Butane-2,3-diol; Levo-2,3-Butanediol; (R,R)-2,3-Butylene glycol; 2,3-Butanediol, threo-; (R,R)-(-)-2,3-Butylene Glycol; (-)-2,3-butanediol; DL-2,3-Butanediol; (-)-(2R,3R)-Butanediol; 6510BGK6C5; OR02B2286A; 2,3-Butanediol, [R-(R*,R*)]-; 2,3-Butanediol #; BU3; 2,3-BUTANEDIOL, (R-(R*,R*))-; 2,3-Butanediol, (R*,R*)-(+-)-; UNII-6510BGK6C5; UNII-OR02B2286A; MFCD00064267; NSC-249246; (2R,3R)-rel-2,3-Butanediol; EINECS 246-186-9; (2r,3r)-butanediol; (r,r)-2,3 butanediol; D(-)-2,3-butanediol; D-2,3-BUTANEDIOL; L-(-)-2,3-Butanediol; THREO-2,3-BUTANEDIOL; (-)-(r,r)-2,3-butanediol; CHEBI:16982; rel-(2R,3R)-2,3-Butanediol; 2,3-Butanediol, (R*,R*)-; DTXSID801026532; DTXSID801031371; ZINC901616; NSC15829; (+/-)-2,3-BUTANEDIOL; (2R,3R)-(-)-2,3-butandiol; (R,R)-(-)-2,3-Dihydroxybutane; (2R, 3R)(-)-2,3-butanediol; BBL101946; NSC-15829; s3333; STL555743; (2R, 3R)-(-)-2,3-butanediol; AKOS015907648; AKOS016015450; CS-W016670; HY-W015954; 2,3-BUTANEDIOL, (+/-)-; 2,3-BUTANEDIOL, (2R,3R)-; AC-26496; AS-57289; BP-30189; 2,3-BUTANEDIOL, (2R,3R)-REL-; 2,3-BUTYLENE GLYCOL DL-THREO-FORM; (-)-(2R,3R)-2,3-BUTANEDIOL; DB-009316; (2R,3R)-(-)-2,3-Butanediol, 97%; B1161; 2,3-BUTANEDIOL, (2R,3R)-(-)-; 2,3-BUTYLENE GLYCOL D(-)-THREO-FORM; C03044; C91323; EN300-141851; 2,3-BUTANEDIOL, (R*,R*)-(+/-)-; 2,3-BUTYLENE GLYCOL DL-THREO-FORM [MI]; 347B588; A817243; 2,3-BUTYLENE GLYCOL D(-)-THREO-FORM [MI]; J-500969; J-506903; (2R,3R)-butane-2,3-diol;(2R,3R)-2,3-Butanediol; Q27102161
CAS 24347-58-8
PubChem CID 225936
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: 1,2-diols

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: 90.12 ALogp: -0.9
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.482

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.707 MDCK Permeability: 0.00069846
Pgp-inhibitor: 0 Pgp-substrate: 0.14
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.238 Plasma Protein Binding (PPB): 13.50%
Volume Distribution (VD): 0.919 Fu: 81.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.074 CYP1A2-substrate: 0.561
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.821
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.734
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.317
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 4.552 Half-life (T1/2): 0.813

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.061 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.061 Carcinogencity: 0.026
Eye Corrosion: 0.193 Eye Irritation: 0.984
Respiratory Toxicity: 0.017
*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
ENC000016 1.000 D08QGD 0.286
ENC000874 0.500 D00ZOF 0.227
ENC000824 0.391 D02OAV 0.217
ENC004318 0.333 D00WUF 0.206
ENC000147 0.333 D0I8FI 0.205
ENC000057 0.333 D02UFG 0.205
ENC000814 0.333 D04EYC 0.184
ENC000037 0.300 D08HUC 0.184
ENC000149 0.300 D09PUL 0.182
ENC000010 0.300 D0Q9YT 0.180
*Note: the compound similarity was calculated by RDKIT.