Natural Product: ENC000321

NPs Basic Information

Download MOL File
Name
Azulene
Molecular Formula C10H8
IUPAC Name*
azulene
SMILES
C1=CC=C2C=CC=C2C=C1
InChI
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
InChIKey
CUFNKYGDVFVPHO-UHFFFAOYSA-N
Synonyms
azulene; 275-51-4; Cyclopentacycloheptene; Azunamic; Bicyclo[5.3.0]decapentaene; azulen; Bicyclo(5.3.0)decapentaene; Bicyclo(5.3.0)-1,3,5,7,9-decapentaene; Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene; 82R6M9MGLP; CHEBI:31249; Azulene (JAN); NSC-89248; AZULENE [JAN]; EINECS 205-993-6; 82451-56-7; MFCD00003810; NSC 89248; UNII-82R6M9MGLP; Azulene, 99%; AZULENE [INCI]; AZULENE [MI]; AZULENE [MART.]; AZULENE [WHO-DD]; bicyclo(5.3.0)-deca-1,3,5,7,9-pentaene; Azulene, analytical standard; Azusalen [as sodium sulfonate]; CHEMBL3272628; DTXSID2059770; HY-B0055; NSC89248; ZINC1570209; AKOS015840881; CS-15638; Bicyclo[5.3.0]-1,5,7,9-decapentaene; DB-047243; A0634; Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene; CS-0006517; FT-0622537; Azulene, standard for GC, >=99.0% (GC); bicyclo[5.3.0]deca-2,4,6,8,10-pentaene; C13408; D09768; A819116; Q144362; SR-01000944574; J-016811; SR-01000944574-1; BICYCLO-(0.3.5)-DECA-1,3,5,7,9-PENTAENE; BICYCLO-(5.3.0)-DECA-2,4,6,8,10-PENTAENE
CAS 275-51-4
PubChem CID 9231
ChEMBL ID CHEMBL3272628
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Olefins
          • Direct Parent: Azulenes

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: 128.17 ALogp: 3.2
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.238 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.003 Pgp-substrate: 0.046
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.988
30% Bioavailability (F30%): 0.216

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.469 Plasma Protein Binding (PPB): 95.14%
Volume Distribution (VD): 1.172 Fu: 5.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.993 CYP1A2-substrate: 0.512
CYP2C19-inhibitor: 0.715 CYP2C19-substrate: 0.082
CYP2C9-inhibitor: 0.345 CYP2C9-substrate: 0.431
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.31
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 8.714 Half-life (T1/2): 0.385

ADMET: Toxicity

hERG Blockers: 0.077 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.232 AMES Toxicity: 0.726
Rat Oral Acute Toxicity: 0.215 Maximum Recommended Daily Dose: 0.05
Skin Sensitization: 0.629 Carcinogencity: 0.763
Eye Corrosion: 0.842 Eye Irritation: 0.991
Respiratory Toxicity: 0.093
*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
ENC000047 0.500 D0Y7EM 0.520
ENC001050 0.482 D06LHG 0.448
ENC001388 0.481 D0A1PX 0.404
ENC000732 0.453 D0M9DC 0.403
ENC000167 0.442 D02WCI 0.400
ENC000093 0.420 D0B1FE 0.375
ENC002076 0.413 D0G1VX 0.375
ENC000461 0.412 D03XYW 0.373
ENC000159 0.408 D0H6TP 0.370
ENC000036 0.408 D08FTG 0.362
*Note: the compound similarity was calculated by RDKIT.