Natural Product: ENC005982

NPs Basic Information

Download MOL File
Name
(Z)-5-amino-5-(1,1,2-trihydroxybuta-1,3-dienyloxy)pentane-6,7,8,9-tetraol
Molecular Formula C9H17NO8
IUPAC Name*
5-amino-5-(3,4,4-trihydroxybuta-1,3-dienoxy)pentane-1,2,3,4-tetrol
SMILES
NC(OC=CC(O)=C(O)O)C(O)C(O)C(O)CO
InChI
InChI=1S/C9H17NO8/c10-8(7(15)6(14)5(13)3-11)18-2-1-4(12)9(16)17/h1-2,5-8,11-17H,3,10H2/b2-1-
InChIKey
IMLHWKNCMCBWQO-UPHRSURJSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Pentoses

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 267.23 ALogp: -2.3
HBD: 8 HBA: 9
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 176.9 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.152

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.291 MDCK Permeability: 0.00171652
Pgp-inhibitor: 0.001 Pgp-substrate: 0.532
Human Intestinal Absorption (HIA): 0.98 20% Bioavailability (F20%): 0.966
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.766 Plasma Protein Binding (PPB): 15.01%
Volume Distribution (VD): 0.395 Fu: 76.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.011
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.104
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 1.709 Half-life (T1/2): 0.76

ADMET: Toxicity

hERG Blockers: 0.145 Human Hepatotoxicity (H-HT): 0.096
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.001
Skin Sensitization: 0.043 Carcinogencity: 0.003
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.045
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.