Natural Product: ENC000161

NPs Basic Information

Download MOL File
Name
Xylitol
Molecular Formula C5H12O5
IUPAC Name*
(2S,4R)-pentane-1,2,3,4,5-pentol
SMILES
C([C@H](C([C@H](CO)O)O)O)O
InChI
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
InChIKey
HEBKCHPVOIAQTA-NGQZWQHPSA-N
Synonyms
xylitol; ribitol; adonitol; Xylite; 488-81-3; 87-99-0; D-Xylitol; Adonite; Adonit; D-ribitol; Xyliton; Eutrit; Klinit; Xylite (sugar); Kannit; Xylit; Newtol; 1,2,3,4,5-pentanepentol; Pentitol; Fluorette; Xylisorb; Kylit; meso-ribitol; xylo-Pentitol; (2R,3s,4S)-pentane-1,2,3,4,5-pentol; L-ribitol; (2R,3R,4S)-Pentane-1,2,3,4,5-pentaol; Xylitab 300; meso-xylitol; L-xylitol; D-Adonitol; (2S,4R)-pentane-1,2,3,4,5-pentol; NSC 25283; Xylitol, d-; Xylitol cm 90; BRN 1720523; 16277-71-7; CHEBI:15963; CHEBI:17151; xylo-Pentane-1,2,3,4,5-pentol; 2,3-Dihydro Acrivastine; C-xylidex cr 16055; 353ZQ9TVDA; VCQ006KQ1E; INS NO.967; (2R,3r,4S)-pentane-1,2,3,4,5-pentol; (2R,3S,4S)-Pentane-1,2,3,4,5-pentaol; Xylooligosaccharide; INS-967; NSC-25283; 87849-01-2; 1,2,3,4,5-Pentahydroxypentane; E-967; 4-01-00-02832 (Beilstein Handbook Reference); MFCD00064291; EINECS 201-788-0; UNII-353ZQ9TVDA; UNII-VCQ006KQ1E; Adonito; Xylitol [INN:BAN:JAN:NF]; NSC-16868; DL-Arabinit; Xylitol C; HSDB 7967; Xylitab DC; Wood sugar alcohol; RB0; Xylitol,(S); EINECS 207-685-7; Ribitol (Adonitol); Adonitol (7CI); Xylisorb 300; Xylisorb 700; MFCD00064292; NSC 16868; Xylitab 100; RIBO-PENTITOL; BRN 1720524; D-ribitol (incorrect); L-ribitol (incorrect); Adonitol, >=99%; XYLITOL [VANDF]; XYLITOL [INCI]; Xylitol, >=99%; ADONITOL [MI]; XYLITOL [FCC]; XYLITOL [JAN]; XYLITOL [II]; XYLITOL [MI]; XYLITOL [MART.]; XYLITOL [USP-RS]; XYLITOL [WHO-DD]; bmse000062; bmse000129; bmse000886; Epitope ID:114702; Epitope ID:114703; EC 201-788-0; SCHEMBL4250; Xylitol, analytical standard; DSSTox_CID_22514; DSSTox_RID_80046; DSSTox_GSID_42514; SCHEMBL15318; MLS002695898; CHEMBL96783; Ribitol (6CI,8CI,9CI); XYLITOL [EP IMPURITY]; XYLITOL [EP MONOGRAPH]; QSPL 191; SCHEMBL1924966; CHEMBL1865120; CHEMBL3137744; DTXSID601032335; HY-N0538; Tox21_201056; s2612; s4546; ZINC18068098; AKOS015903403; AKOS015915193; ZINC100014205; ZINC100018612; CCG-214167; CCG-266218; CS-6043; DB01904; DB11195; DB14704; CAS-87-99-0; NCGC00165982-01; NCGC00165982-02; NCGC00258609-01; NCGC00390798-01; Adonitol, BioXtra, >=99.0% (HPLC); AS-55964; DS-11416; E967; SMR001562099; HY-100582; Xylitol, Vetec(TM) reagent grade, >=99%; A0171; SW220290-1; X0018; Xylite 1000 microg/mL in Acetonitrile:Water; A-3000; Adonitol, BioReagent, suitable for cell culture; C00379; C00474; X-7000; EN300-7377714; EN300-7424092; WURCS=2.0/1,1,0/[h212h]/1/; WURCS=2.0/1,1,0/[h222h]/1/; A842433; Q212093; Q416534; Xylitol, European Pharmacopoeia (EP) Reference Standard; 5DCF4F57-E023-469A-B4F3-91E8349A6705; Xylitol, United States Pharmacopeia (USP) Reference Standard; 6684F574-C267-40CB-8828-12F2550E58D0; Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 87-99-0
PubChem CID 6912
ChEMBL ID CHEMBL96783
*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: 152.15 ALogp: -2.5
HBD: 5 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 101.0 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.249 MDCK Permeability: 0.00325770
Pgp-inhibitor: 0.004 Pgp-substrate: 0.039
Human Intestinal Absorption (HIA): 0.53 20% Bioavailability (F20%): 0.241
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.291 Plasma Protein Binding (PPB): 10.67%
Volume Distribution (VD): 0.411 Fu: 82.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.035
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.091
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 1.757 Half-life (T1/2): 0.752

ADMET: Toxicity

hERG Blockers: 0.086 Human Hepatotoxicity (H-HT): 0.04
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.054
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.064 Carcinogencity: 0.014
Eye Corrosion: 0.004 Eye Irritation: 0.682
Respiratory Toxicity: 0.016
*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
ENC000405 0.774 D09MXS 0.774
ENC000136 0.774 D0P7EK 0.774
ENC001758 0.500 D06HZY 0.571
ENC001267 0.444 D0VM8K 0.439
ENC003038 0.429 D0T6VD 0.435
ENC002398 0.429 D02KFP 0.393
ENC001002 0.383 D0B8SY 0.316
ENC005325 0.382 D04QST 0.256
ENC000040 0.379 D03MGL 0.213
ENC005982 0.340 D04ZTY 0.200
*Note: the compound similarity was calculated by RDKIT.