Natural Product: ENC001331

NPs Basic Information

Download MOL File
Name
4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
Molecular Formula C14H20
IUPAC Name*
4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
SMILES
CC1=C2C(CCC1)C3C2=C(CCC3)C
InChI
InChI=1S/C14H20/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)13(9)11/h11-12H,3-8H2,1-2H3
InChIKey
LPONMLCILIVSGA-UHFFFAOYSA-N
Synonyms
4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene; 106988-87-8; DTXSID60342579; 4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene #; Biphenylene, 1,2,3,6,7,8,8a,8b-octahydro-4,5-dimethyl-
CAS 106988-87-8
PubChem CID 583087
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 188.31 ALogp: 2.9
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 14 QED Weighted: 0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.65 MDCK Permeability: 0.00001770
Pgp-inhibitor: 0.972 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.021
30% Bioavailability (F30%): 0.639

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.477 Plasma Protein Binding (PPB): 96.75%
Volume Distribution (VD): 4.435 Fu: 1.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.957
CYP2C19-inhibitor: 0.735 CYP2C19-substrate: 0.811
CYP2C9-inhibitor: 0.809 CYP2C9-substrate: 0.31
CYP2D6-inhibitor: 0.971 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.626 CYP3A4-substrate: 0.732

ADMET: Excretion

Clearance (CL): 9.109 Half-life (T1/2): 0.109

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.403
Drug-inuced Liver Injury (DILI): 0.631 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.625
Skin Sensitization: 0.716 Carcinogencity: 0.171
Eye Corrosion: 0.056 Eye Irritation: 0.599
Respiratory Toxicity: 0.918
*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.