NPs Basic Information

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

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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

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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.