NPs Basic Information

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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000339 0.439 D04CSZ 0.373
ENC000831 0.439 D0P1FO 0.207
ENC002223 0.439 D0K7LU 0.200
ENC001072 0.439 D0G8OC 0.198
ENC002224 0.439 D04GJN 0.198
ENC000800 0.390 D0O1UZ 0.195
ENC002227 0.390 D06PTA 0.187
ENC003093 0.377 D0S0AS 0.187
ENC002017 0.377 D06GIP 0.186
ENC000762 0.373 D0V2JK 0.186
*Note: the compound similarity was calculated by RDKIT.