NPs Basic Information

Name
alpha-Thujene
Molecular Formula C10H16
IUPAC Name*
2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
SMILES
CC1=CCC2(C1C2)C(C)C
InChI
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChIKey
KQAZVFVOEIRWHN-UHFFFAOYSA-N
Synonyms
ALPHA-THUJENE; 3-Thujene; 2867-05-2; Origanene; Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-; 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene; thujiene; 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene; .alpha.-Thujene; 5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene; 2-Methyl-5-(1-methylethyl)-bicyclo(3.1.0)hex-2-ene; 2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene; alpha-Thuiene; alpha-Thujen; thujene (alpha-); 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene; Thujene, .alpha.-; (-)-3-Thujene; Thujone,(a + b)(sg); (1R,5S)-thuj-2-ene; (1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene; CHEBI:50031; DTXSID20863038; FT-0622205; EN300-7441739; 5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene #; Q27121796
CAS 2867-05-2
PubChem CID 17868
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: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 136.23 ALogp: 2.8
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.28 MDCK Permeability: 0.00002360
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.79
30% Bioavailability (F30%): 0.815

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.696 Plasma Protein Binding (PPB): 91.48%
Volume Distribution (VD): 1.979 Fu: 9.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.701 CYP1A2-substrate: 0.453
CYP2C19-inhibitor: 0.267 CYP2C19-substrate: 0.914
CYP2C9-inhibitor: 0.165 CYP2C9-substrate: 0.414
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.583
CYP3A4-inhibitor: 0.234 CYP3A4-substrate: 0.289

ADMET: Excretion

Clearance (CL): 16.534 Half-life (T1/2): 0.19

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.24
Drug-inuced Liver Injury (DILI): 0.124 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.065
Skin Sensitization: 0.103 Carcinogencity: 0.463
Eye Corrosion: 0.609 Eye Irritation: 0.983
Respiratory Toxicity: 0.113
*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.