Natural Product: ENC003215

NPs Basic Information

Download MOL File
Name
alpha-Duprezianene
Molecular Formula C15H24
IUPAC Name*
(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.2.2.01,5]undec-8-ene
SMILES
C[C@@H]1CC[C@@H]2[C@@]13CC[C@H](C2(C)C)C(=C3)C
InChI
InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKey
RXIZECQHNGXURN-UKTARXLSSA-N
Synonyms
alpha-Duprezianene; 79801-29-9
CAS NA
PubChem CID 101985700
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: 204.35 ALogp: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 4
Heavy Atoms: 15 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.636 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.405 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.917
30% Bioavailability (F30%): 0.925

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.11 Plasma Protein Binding (PPB): 95.38%
Volume Distribution (VD): 1.219 Fu: 3.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.335 CYP1A2-substrate: 0.515
CYP2C19-inhibitor: 0.449 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.532 CYP2C9-substrate: 0.634
CYP2D6-inhibitor: 0.17 CYP2D6-substrate: 0.821
CYP3A4-inhibitor: 0.36 CYP3A4-substrate: 0.35

ADMET: Excretion

Clearance (CL): 5.631 Half-life (T1/2): 0.151

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.079 Maximum Recommended Daily Dose: 0.895
Skin Sensitization: 0.392 Carcinogencity: 0.022
Eye Corrosion: 0.99 Eye Irritation: 0.979
Respiratory Toxicity: 0.844
*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.