Natural Product: ENC000339

NPs Basic Information

Download MOL File
Name
Cadina-1(10),4-diene
Molecular Formula C15H24
IUPAC Name*
4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILES
CC1=CC2C(CCC(=C2CC1)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/h9-10,13,15H,5-8H2,1-4H3
InChIKey
FUCYIEXQVQJBKY-UHFFFAOYSA-N
Synonyms
Cadina-1(10),4-diene; 16729-01-4; 4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene; 1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene; 4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene; delta-Amorphene; (+)-delta-amorphene; D-Amorphene; Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-; cadinene (delta-); 1(10),4-Cadinadiene; DTXSID60862005; DTXSID80274505; CHEBI:140564; FT-0701082; rel-(1R,8aS)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene
CAS 16729-01-4
PubChem CID 10223
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: 3.8
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: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.469 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0.707 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.927
30% Bioavailability (F30%): 0.456

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.327 Plasma Protein Binding (PPB): 97.30%
Volume Distribution (VD): 6.869 Fu: 2.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.321 CYP1A2-substrate: 0.591
CYP2C19-inhibitor: 0.374 CYP2C19-substrate: 0.916
CYP2C9-inhibitor: 0.554 CYP2C9-substrate: 0.785
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.19
CYP3A4-inhibitor: 0.355 CYP3A4-substrate: 0.497

ADMET: Excretion

Clearance (CL): 7.421 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.172
Drug-inuced Liver Injury (DILI): 0.741 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.062 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.037 Carcinogencity: 0.229
Eye Corrosion: 0.006 Eye Irritation: 0.203
Respiratory Toxicity: 0.021
*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
ENC001072 1.000 D04CSZ 0.273
ENC002227 0.464 D0P1FO 0.235
ENC000800 0.464 D0O1UZ 0.224
ENC000762 0.458 D04ATM 0.222
ENC000763 0.458 D09PJX 0.207
ENC000831 0.439 D0F2AK 0.200
ENC002224 0.439 D04GJN 0.198
ENC002223 0.439 D0WO8W 0.197
ENC003087 0.439 D01CKY 0.196
ENC002374 0.414 D0K5WS 0.190
*Note: the compound similarity was calculated by RDKIT.