Natural Product: ENC004307

NPs Basic Information

Download MOL File
Name
Vaccinol S
Molecular Formula C17H24O4
IUPAC Name*
(2R,3S)-1-[(1R)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
SMILES
C[C@@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2CO1)O)CC=C(C)C)O)O
InChI
InChI=1S/C17H24O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,11,15-16,18-20H,5,8-9H2,1-3H3/t11-,15+,16+/m0/s1
InChIKey
JUJNVXXKTUEQPG-IUIKQTSFSA-N
Synonyms
Vaccinol S
CAS NA
PubChem CID 156581477
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

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: 292.4 ALogp: 2.2
HBD: 3 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 69.9 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.875 MDCK Permeability: 0.00000820
Pgp-inhibitor: 0.025 Pgp-substrate: 0.893
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.834
30% Bioavailability (F30%): 0.733

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.886 Plasma Protein Binding (PPB): 93.13%
Volume Distribution (VD): 1.927 Fu: 6.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.119 CYP1A2-substrate: 0.191
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.678
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.921
CYP2D6-inhibitor: 0.075 CYP2D6-substrate: 0.574
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 10.887 Half-life (T1/2): 0.814

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.947
Drug-inuced Liver Injury (DILI): 0.142 AMES Toxicity: 0.624
Rat Oral Acute Toxicity: 0.283 Maximum Recommended Daily Dose: 0.929
Skin Sensitization: 0.888 Carcinogencity: 0.109
Eye Corrosion: 0.004 Eye Irritation: 0.349
Respiratory Toxicity: 0.664
*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.