Natural Product: ENC002340

NPs Basic Information

Download MOL File
Name
alpha-Gurjunene
Molecular Formula C15H24
IUPAC Name*
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
SMILES
C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)C
InChI
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
InChIKey
SPCXZDDGSGTVAW-XIDUGBJDSA-N
Synonyms
alpha-Gurjunene; (-)-alpha-Gurjunene; 489-40-7; (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene; alpha-Grujunene; Gurjunene-alpha; DTXSID0052126; CHEBI:61699; ZINC59200506; C19734; Q27131296; (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
CAS 489-40-7
PubChem CID 15560276
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: 5,10-cycloaromadendrane s

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: 204.35 ALogp: 4.1
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.585 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.124 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.511
30% Bioavailability (F30%): 0.486

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.132 Plasma Protein Binding (PPB): 97.57%
Volume Distribution (VD): 5.067 Fu: 1.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.723 CYP1A2-substrate: 0.592
CYP2C19-inhibitor: 0.471 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.548 CYP2C9-substrate: 0.389
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.144
CYP3A4-inhibitor: 0.478 CYP3A4-substrate: 0.421

ADMET: Excretion

Clearance (CL): 9.203 Half-life (T1/2): 0.089

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.207
Drug-inuced Liver Injury (DILI): 0.593 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.317 Maximum Recommended Daily Dose: 0.125
Skin Sensitization: 0.107 Carcinogencity: 0.036
Eye Corrosion: 0.939 Eye Irritation: 0.917
Respiratory Toxicity: 0.712
*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.