Natural Product: ENC000839

NPs Basic Information

Download MOL File
Name
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,4S,7R)-
Molecular Formula C15H24
IUPAC Name*
1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
SMILES
CC1CCC(CC2=C1CCC2C)C(=C)C
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3
InChIKey
ADIDQIZBYUABQK-UHFFFAOYSA-N
Synonyms
alpha-Guajene; Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,4S,7R)-; 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene; ABQ2CB7VAC; a-Guaiene; UNII-ABQ2CB7VAC; 1(5),11-Guaiadiene; 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-; FT-0699683; Q67879675
CAS 3691-12-1
PubChem CID 107152
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 204.35 ALogp: 4.6
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.536 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.826 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.178
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.827 Plasma Protein Binding (PPB): 95.72%
Volume Distribution (VD): 3.563 Fu: 2.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.38 CYP1A2-substrate: 0.747
CYP2C19-inhibitor: 0.136 CYP2C19-substrate: 0.86
CYP2C9-inhibitor: 0.213 CYP2C9-substrate: 0.608
CYP2D6-inhibitor: 0.058 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.454 CYP3A4-substrate: 0.569

ADMET: Excretion

Clearance (CL): 9.952 Half-life (T1/2): 0.061

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.422 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.55
Skin Sensitization: 0.032 Carcinogencity: 0.861
Eye Corrosion: 0.004 Eye Irritation: 0.222
Respiratory Toxicity: 0.614
*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
ENC001619 1.000 D0I2SD 0.225
ENC001013 0.585 D04SFH 0.225
ENC000567 0.489 D0F1UL 0.221
ENC000808 0.464 D07BSQ 0.221
ENC001295 0.390 D0G8OC 0.210
ENC000787 0.390 D04CSZ 0.207
ENC000411 0.373 D0W3OS 0.207
ENC001832 0.367 D0B4RU 0.207
ENC001924 0.367 D0K0EK 0.205
ENC001437 0.344 D0T7ZQ 0.205
*Note: the compound similarity was calculated by RDKIT.