Natural Product: ENC005377

NPs Basic Information

Download MOL File
Name
diaporthsin E
Molecular Formula C12H22O5
IUPAC Name*
2-hydroxyethyl7,9-dihydroxydec-4-enoate
SMILES
CC(O)CC(O)CC=CCCC(=O)OCCO
InChI
InChI=1S/C12H22O5/c1-10(14)9-11(15)5-3-2-4-6-12(16)17-8-7-13/h2-3,10-11,13-15H,4-9H2,1H3/b3-2+/t10-,11+/m1/s1
InChIKey
FBJWIYKRUNBNGH-NTYHVHHESA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 246.3 ALogp: 0.4
HBD: 3 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.413

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.896 MDCK Permeability: 0.00344540
Pgp-inhibitor: 0 Pgp-substrate: 0.372
Human Intestinal Absorption (HIA): 0.543 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.375 Plasma Protein Binding (PPB): 16.21%
Volume Distribution (VD): 0.88 Fu: 71.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.097
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.254
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.425
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.156

ADMET: Excretion

Clearance (CL): 6.513 Half-life (T1/2): 0.915

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.006 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.238
Skin Sensitization: 0.764 Carcinogencity: 0.182
Eye Corrosion: 0.114 Eye Irritation: 0.771
Respiratory Toxicity: 0.038
*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.