Natural Product: ENC001758

NPs Basic Information

Download MOL File
Name
Sedoheptulose
Molecular Formula C7H14O7
IUPAC Name*
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
SMILES
C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O
InChI
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
InChIKey
HSNZZMHEPUFJNZ-SHUUEZRQSA-N
Synonyms
Sedoheptulose; D-sedoheptulose; D-Altro-2-heptulose; 3019-74-7; (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one; D-altro-hept-2-ulose; 40A0W1XJ6X; D-Mannoheptulose; Galacto-heptulose; L-Galactoheptulose; D-altroheptulose; EINECS 221-166-2; UNII-40A0W1XJ6X; SCHEMBL119427; CHEBI:16802; D-Sedoheptulose, >=95% (TLC); ZINC8579422; WURCS=2.0/1,1,0/[hO1222h]/1/; Q1091415
CAS 3019-74-7
PubChem CID 5459879
ChEMBL ID NA
*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: Heptoses

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: 210.18 ALogp: -3.9
HBD: 6 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 138.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.385 MDCK Permeability: 0.00136296
Pgp-inhibitor: 0.011 Pgp-substrate: 0.298
Human Intestinal Absorption (HIA): 0.263 20% Bioavailability (F20%): 0.853
30% Bioavailability (F30%): 0.952

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.567 Plasma Protein Binding (PPB): 13.84%
Volume Distribution (VD): 0.618 Fu: 72.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.021
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.075
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 1.317 Half-life (T1/2): 0.818

ADMET: Toxicity

hERG Blockers: 0.077 Human Hepatotoxicity (H-HT): 0.17
Drug-inuced Liver Injury (DILI): 0.866 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.078 Carcinogencity: 0.002
Eye Corrosion: 0.003 Eye Irritation: 0.035
Respiratory Toxicity: 0.021
*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 0.625 D06HZY 0.806
ENC000136 0.625 D0VM8K 0.643
ENC003038 0.522 D0P7EK 0.625
ENC002398 0.522 D09MXS 0.625
ENC000161 0.500 D02KFP 0.557
ENC001267 0.500 D0T6VD 0.490
ENC001002 0.471 D0B8SY 0.375
ENC005901 0.397 D03MGL 0.278
ENC005982 0.397 D09KDV 0.250
ENC005983 0.397 D04XDT 0.223
*Note: the compound similarity was calculated by RDKIT.