Natural Product: ENC002652

NPs Basic Information

Download MOL File
Name
(1S,2E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
Molecular Formula C15H24
IUPAC Name*
(1S,2E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
SMILES
CC1=CCC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6?,12-10+/t13-,14+/m1/s1
InChIKey
VPDZRSSKICPUEY-MBTGMABISA-N
Synonyms
Bicyclogermacrene; CHEBI:63709; CHEMBL509566
CAS NA
PubChem CID 44583886
ChEMBL ID CHEMBL509566
*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: Bicyclogermacrane and iso

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: 2
Heavy Atoms: 15 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.501 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.314 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.839
30% Bioavailability (F30%): 0.672

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.125 Plasma Protein Binding (PPB): 97.35%
Volume Distribution (VD): 3.869 Fu: 3.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.722 CYP1A2-substrate: 0.488
CYP2C19-inhibitor: 0.54 CYP2C19-substrate: 0.787
CYP2C9-inhibitor: 0.592 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.045 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.34 CYP3A4-substrate: 0.263

ADMET: Excretion

Clearance (CL): 5.681 Half-life (T1/2): 0.133

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.535
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.294
Skin Sensitization: 0.372 Carcinogencity: 0.009
Eye Corrosion: 0.88 Eye Irritation: 0.977
Respiratory Toxicity: 0.048
*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.