Natural Product: ENC001815

NPs Basic Information

Download MOL File
Name
cis-Eudesma-6,11-diene
Molecular Formula C15H24
IUPAC Name*
(4R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES
C[C@@H]1CCC[C@@]2(C1C=C(CC2)C(=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12,14H,1,5-9H2,2-4H3/t12-,14?,15+/m1/s1
InChIKey
GZTVOICLUQHEMR-ATFAPYMMSA-N
Synonyms
cis-Eudesma-6,11-diene
CAS NA
PubChem CID 6428368
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: Eudesmane, isoeudesmane o

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: 5.5
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: 0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.5 MDCK Permeability: 0.00000919
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.178 Plasma Protein Binding (PPB): 93.16%
Volume Distribution (VD): 1.921 Fu: 7.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.782 CYP1A2-substrate: 0.773
CYP2C19-inhibitor: 0.521 CYP2C19-substrate: 0.897
CYP2C9-inhibitor: 0.419 CYP2C9-substrate: 0.225
CYP2D6-inhibitor: 0.43 CYP2D6-substrate: 0.382
CYP3A4-inhibitor: 0.687 CYP3A4-substrate: 0.531

ADMET: Excretion

Clearance (CL): 14.807 Half-life (T1/2): 0.24

ADMET: Toxicity

hERG Blockers: 0.084 Human Hepatotoxicity (H-HT): 0.617
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.111 Maximum Recommended Daily Dose: 0.609
Skin Sensitization: 0.959 Carcinogencity: 0.309
Eye Corrosion: 0.778 Eye Irritation: 0.868
Respiratory Toxicity: 0.811
*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.