Natural Product: ENC002998

NPs Basic Information

Download MOL File
Name
Prezizaene
Molecular Formula C15H24
IUPAC Name*
(1S,2S,5S,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecane
SMILES
C[C@H]1CC[C@H]2[C@]13CC[C@H](C3)C(=C)C2(C)C
InChI
InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-/m0/s1
InChIKey
RFSYBMDOYOBTCL-ZGFBFQLVSA-N
Synonyms
Prezizaene; 31145-21-8
CAS NA
PubChem CID 73950880
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: 204.35 ALogp: 5.1
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: -4.635 MDCK Permeability: 0.00001710
Pgp-inhibitor: 0.021 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.442
30% Bioavailability (F30%): 0.776

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.22 Plasma Protein Binding (PPB): 85.62%
Volume Distribution (VD): 2.268 Fu: 11.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.499 CYP1A2-substrate: 0.311
CYP2C19-inhibitor: 0.312 CYP2C19-substrate: 0.881
CYP2C9-inhibitor: 0.206 CYP2C9-substrate: 0.46
CYP2D6-inhibitor: 0.107 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.611 CYP3A4-substrate: 0.279

ADMET: Excretion

Clearance (CL): 7.42 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.297
Drug-inuced Liver Injury (DILI): 0.74 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.119 Maximum Recommended Daily Dose: 0.876
Skin Sensitization: 0.575 Carcinogencity: 0.657
Eye Corrosion: 0.946 Eye Irritation: 0.928
Respiratory Toxicity: 0.803
*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.