NPs Basic Information

Name
7-Isoprenylindole-3-carboxylic acid
Molecular Formula C14H13NO2
IUPAC Name*
7-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid
SMILES
CC(=C)C=CC1=C2C(=CC=C1)C(=CN2)C(=O)O
InChI
InChI=1S/C14H13NO2/c1-9(2)6-7-10-4-3-5-11-12(14(16)17)8-15-13(10)11/h3-8,15H,1H2,2H3,(H,16,17)
InChIKey
BSWNMFJNJWKJJF-UHFFFAOYSA-N
Synonyms
7-isoprenylindole-3-carboxylic acid
CAS NA
PubChem CID 129830957
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indolecarboxylic acids an
          • Direct Parent: Indolecarboxylic acids an

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: 227.26 ALogp: 3.6
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 53.1 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.928 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.467 Plasma Protein Binding (PPB): 92.15%
Volume Distribution (VD): 0.696 Fu: 3.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.408 CYP1A2-substrate: 0.547
CYP2C19-inhibitor: 0.144 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.572 CYP2C9-substrate: 0.486
CYP2D6-inhibitor: 0.266 CYP2D6-substrate: 0.278
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 2.167 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.104 Human Hepatotoxicity (H-HT): 0.882
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.975 Maximum Recommended Daily Dose: 0.718
Skin Sensitization: 0.925 Carcinogencity: 0.215
Eye Corrosion: 0.004 Eye Irritation: 0.849
Respiratory Toxicity: 0.965
*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.