Natural Product: ENC003087

NPs Basic Information

Download MOL File
Name
trans-Cadina-1,4-diene
Molecular Formula C15H24
IUPAC Name*
(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene
SMILES
C[C@H]1CC[C@@H](C2C1=CCC(=C2)C)C(C)C
InChI
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m0/s1
InChIKey
JUQGWBAOQUBVFP-IKCIUXDWSA-N
Synonyms
trans-Cadina-1,4-diene
CAS NA
PubChem CID 91746579
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: 4.5
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: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.384 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.935
30% Bioavailability (F30%): 0.917

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.316 Plasma Protein Binding (PPB): 97.09%
Volume Distribution (VD): 5.602 Fu: 3.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.868 CYP1A2-substrate: 0.226
CYP2C19-inhibitor: 0.389 CYP2C19-substrate: 0.914
CYP2C9-inhibitor: 0.626 CYP2C9-substrate: 0.255
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.116
CYP3A4-inhibitor: 0.832 CYP3A4-substrate: 0.451

ADMET: Excretion

Clearance (CL): 10.117 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.188
Drug-inuced Liver Injury (DILI): 0.733 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.191 Maximum Recommended Daily Dose: 0.163
Skin Sensitization: 0.043 Carcinogencity: 0.599
Eye Corrosion: 0.332 Eye Irritation: 0.655
Respiratory Toxicity: 0.608
*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.