Natural Product: ENC000534

NPs Basic Information

Download MOL File
Name
2-Heptylfuran
Molecular Formula C11H18O
IUPAC Name*
2-heptylfuran
SMILES
CCCCCCCC1=CC=CO1
InChI
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
InChIKey
BHTUFJXTYNLISA-UHFFFAOYSA-N
Synonyms
2-HEPTYLFURAN; 2-n-Heptylfuran; 3777-71-7; Furan, 2-heptyl-; FEMA No. 3401; 7W55A39QXM; Furan, heptyl-; CCRIS 6901; UNII-7W55A39QXM; 2-heptyluran; 2-heptyl furan; EINECS 223-236-8; HEPTYLFURAN, 2-N-; 2-HEPTYLFURAN [FHFI]; SCHEMBL1868812; DTXSID2063187; FEMA 3401; CHEBI:167091; MFCD00051820; ZINC95619429; AKOS005266535; PS-11660; DB-021419; FT-0612487; A823864; Q27268935
CAS 3777-71-7
PubChem CID 19603
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Heteroaromatic compounds
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Heteroaromatic compounds

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: 166.26 ALogp: 4.7
HBD: 0 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 13.1 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.346 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.002 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.653
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.433 Plasma Protein Binding (PPB): 96.96%
Volume Distribution (VD): 2.53 Fu: 2.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.662
CYP2C19-inhibitor: 0.839 CYP2C19-substrate: 0.123
CYP2C9-inhibitor: 0.719 CYP2C9-substrate: 0.801
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.211
CYP3A4-inhibitor: 0.098 CYP3A4-substrate: 0.213

ADMET: Excretion

Clearance (CL): 7.91 Half-life (T1/2): 0.42

ADMET: Toxicity

hERG Blockers: 0.131 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.231 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.395 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.639 Carcinogencity: 0.361
Eye Corrosion: 0.973 Eye Irritation: 0.993
Respiratory Toxicity: 0.907
*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
ENC000533 0.829 D07UHS 0.329
ENC000546 0.694 D05ATI 0.262
ENC000617 0.500 D02MLW 0.259
ENC000049 0.395 D0E7PQ 0.254
ENC000261 0.395 D03ZJE 0.253
ENC000897 0.395 D0OR6A 0.247
ENC000032 0.395 D0G2KD 0.244
ENC001477 0.391 D0AY9Q 0.242
ENC000454 0.378 D01QLH 0.239
ENC000687 0.378 D0Z5SM 0.236
*Note: the compound similarity was calculated by RDKIT.