Natural Product: ENC003092

NPs Basic Information

Download MOL File
Name
Bisabolenol
Molecular Formula C15H24O
IUPAC Name*
[(4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexen-1-yl]methanol
SMILES
CC(=CCCC(=C)[C@H]1CCC(=CC1)CO)C
InChI
InChI=1S/C15H24O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,15-16H,3-4,6,8-11H2,1-2H3/t15-/m1/s1
InChIKey
AWXTUFPUJSQYGO-OAHLLOKOSA-N
Synonyms
bisabolenol; beta-Bisabolenol
CAS NA
PubChem CID 91747530
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

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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: 220.35 ALogp: 4.0
HBD: 1 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.669

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00000958
Pgp-inhibitor: 0.635 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.9 Plasma Protein Binding (PPB): 92.64%
Volume Distribution (VD): 2.747 Fu: 6.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.56 CYP1A2-substrate: 0.143
CYP2C19-inhibitor: 0.078 CYP2C19-substrate: 0.167
CYP2C9-inhibitor: 0.037 CYP2C9-substrate: 0.468
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.442
CYP3A4-inhibitor: 0.112 CYP3A4-substrate: 0.225

ADMET: Excretion

Clearance (CL): 12.361 Half-life (T1/2): 0.383

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.756
Drug-inuced Liver Injury (DILI): 0.089 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.892
Skin Sensitization: 0.729 Carcinogencity: 0.871
Eye Corrosion: 0.033 Eye Irritation: 0.891
Respiratory Toxicity: 0.823
*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.