Natural Product: ENC002138

NPs Basic Information

Download MOL File
Name
alpha-Vetispirene
Molecular Formula C15H22
IUPAC Name*
(5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene
SMILES
C[C@@H]1CCC=C([C@@]12CCC(=C2)C(=C)C)C
InChI
InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15+/m1/s1
InChIKey
KEVTZKPBXQTBSV-HIFRSBDPSA-N
Synonyms
alpha-Vetispirene; 28908-28-3
CAS NA
PubChem CID 11298626
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

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: 202.33 ALogp: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.477 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.015 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.126
30% Bioavailability (F30%): 0.214

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.057 Plasma Protein Binding (PPB): 94.10%
Volume Distribution (VD): 2.23 Fu: 5.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.465
CYP2C19-inhibitor: 0.838 CYP2C19-substrate: 0.831
CYP2C9-inhibitor: 0.549 CYP2C9-substrate: 0.503
CYP2D6-inhibitor: 0.755 CYP2D6-substrate: 0.176
CYP3A4-inhibitor: 0.532 CYP3A4-substrate: 0.345

ADMET: Excretion

Clearance (CL): 14.089 Half-life (T1/2): 0.236

ADMET: Toxicity

hERG Blockers: 0.157 Human Hepatotoxicity (H-HT): 0.58
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.123 Maximum Recommended Daily Dose: 0.543
Skin Sensitization: 0.956 Carcinogencity: 0.339
Eye Corrosion: 0.898 Eye Irritation: 0.925
Respiratory Toxicity: 0.867
*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.