Natural Product: ENC002645

NPs Basic Information

Download MOL File
Name
Silphinene
Molecular Formula C15H24
IUPAC Name*
(1R,5S,8R,11R)-5,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-2-ene
SMILES
C[C@@H]1CC[C@H]2[C@]13C=CC[C@]3(CC2(C)C)C
InChI
InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1
InChIKey
VHIAMHVUKUKCHP-UXOAXIEHSA-N
Synonyms
silphinene; CHEMBL458374
CAS NA
PubChem CID 44567200
ChEMBL ID CHEMBL458374
*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: Angular triquinanes

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: 5.2
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: -4.649 MDCK Permeability: 0.00002910
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.048

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.135 Plasma Protein Binding (PPB): 88.88%
Volume Distribution (VD): 1.001 Fu: 18.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.462 CYP1A2-substrate: 0.508
CYP2C19-inhibitor: 0.464 CYP2C19-substrate: 0.92
CYP2C9-inhibitor: 0.404 CYP2C9-substrate: 0.769
CYP2D6-inhibitor: 0.09 CYP2D6-substrate: 0.475
CYP3A4-inhibitor: 0.487 CYP3A4-substrate: 0.293

ADMET: Excretion

Clearance (CL): 8.7 Half-life (T1/2): 0.215

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.097
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.819
Skin Sensitization: 0.925 Carcinogencity: 0.038
Eye Corrosion: 0.959 Eye Irritation: 0.95
Respiratory Toxicity: 0.549
*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.