NPs Basic Information

Name
Galactitol
Molecular Formula C6H14O6
IUPAC Name*
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILES
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
InChI
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
InChIKey
FBPFZTCFMRRESA-GUCUJZIJSA-N
Synonyms
dulcitol; galactitol; 608-66-2; dulcite; D-Galactitol; Euonymit; dulcose; Melampyrin; Melampyrit; D-Dulcitol; (2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol; (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol; Melampyrite; Melampyrum; meso-galactitol; L-galactitol; CHEBI:16813; NSC 1944; 113ZQ1Y7DD; DSSTox_CID_26051; DSSTox_RID_81307; DSSTox_GSID_46051; MFCD00064288; CAS-608-66-2; WURCS=2.0/1,1,0/[h2112h]/1/; UNII-113ZQ1Y7DD; galacto-Hexitol; NSC-1944; Dulcitol, puriss.; NCGC00159410-03; NCGC00159410-04; EINECS 210-165-2; Ambap5938; Dulcitol, >=99%; GALACTITOL [MI]; AI3-19423; Epitope ID:114704; GALACTITOL [USP-RS]; SCHEMBL25162; CHEMBL1773904; DTXSID1046051; HY-Y0418; Tox21_111643; Tox21_111644; s3864; ZINC18006959; AKOS008145350; Tox21_111643_1; Tox21_111644_1; CCG-266441; DS-6321; NCGC00164353-05; NCGC00166072-02; AC-34851; Dulcitol, Vetec(TM) reagent grade, 98%; CS-0015135; CS-0356545; G0005; EN300-66855; C01697; Q420367; LACTITOL MONOHYDRATE IMPURITY D [EP IMPURITY]; rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol; Z1065647778; 118FFB2B-9CDF-4CF4-9706-6865B46BA004; Galactitol, European Pharmacopoeia (EP) Reference Standard; Galactitol, United States Pharmacopeia (USP) Reference Standard; Galactitol, Pharmaceutical Secondary Standard; Certified Reference Material; 2234851-14-8
CAS 608-66-2
PubChem CID 11850
ChEMBL ID CHEMBL1773904
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Sugar alcohols

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: 182.17 ALogp: -3.1
HBD: 6 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 121.0 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.264

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.302 MDCK Permeability: 0.00124415
Pgp-inhibitor: 0.006 Pgp-substrate: 0.45
Human Intestinal Absorption (HIA): 0.776 20% Bioavailability (F20%): 0.265
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.267 Plasma Protein Binding (PPB): 12.30%
Volume Distribution (VD): 0.362 Fu: 79.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.027
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.101
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.105
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.009

ADMET: Excretion

Clearance (CL): 1.49 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.112 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.052
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.001
Skin Sensitization: 0.097 Carcinogencity: 0.011
Eye Corrosion: 0.005 Eye Irritation: 0.532
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
ENC000136 1.000 D09MXS 1.000
ENC000161 0.774 D0P7EK 1.000
ENC001758 0.625 D0T6VD 0.578
ENC001267 0.591 D0VM8K 0.524
ENC003038 0.548 D06HZY 0.500
ENC002398 0.548 D02KFP 0.475
ENC001002 0.489 D0B8SY 0.400
ENC005982 0.407 D03MGL 0.280
ENC005983 0.407 D04QST 0.226
ENC005901 0.406 D04XDT 0.222
*Note: the compound similarity was calculated by RDKIT.