Natural Product: ENC002543

NPs Basic Information

Download MOL File
Name
beta-Longipinene
Molecular Formula C15H24
IUPAC Name*
2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane
SMILES
CC1(CCCC2(C3C1C2C(=C)CC3)C)C
InChI
InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3
InChIKey
DQOVXHMHLOWECL-UHFFFAOYSA-N
Synonyms
beta-Longipinene; (-)-.beta.-Longipinene; CHEBI:192781; 41432-70-6; Q67879725; 2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.0(2,8)]undecane; (1S,2R,7S,8S)-2,6,6-Trimethyl-9-methylenetricyclo[5.4.0.02,8]undecane; Tricyclo[5.4.0.02,8]undecane, 2,6,6-trimethyl-9-methylene-, (1S,2R,7S,8S)-
CAS NA
PubChem CID 25203064
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: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 4.9
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.639 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.006 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.213
30% Bioavailability (F30%): 0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.89 Plasma Protein Binding (PPB): 90.65%
Volume Distribution (VD): 1.202 Fu: 6.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.276 CYP1A2-substrate: 0.714
CYP2C19-inhibitor: 0.293 CYP2C19-substrate: 0.918
CYP2C9-inhibitor: 0.358 CYP2C9-substrate: 0.681
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.841
CYP3A4-inhibitor: 0.186 CYP3A4-substrate: 0.279

ADMET: Excretion

Clearance (CL): 11.722 Half-life (T1/2): 0.049

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.169
Drug-inuced Liver Injury (DILI): 0.172 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.519 Maximum Recommended Daily Dose: 0.752
Skin Sensitization: 0.064 Carcinogencity: 0.05
Eye Corrosion: 0.02 Eye Irritation: 0.552
Respiratory Toxicity: 0.762
*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
ENC000956 0.556 D0L2LS 0.277
ENC001299 0.518 D0D2VS 0.275
ENC002553 0.464 D0U3GL 0.275
ENC002141 0.462 D0Z1XD 0.275
ENC002221 0.448 D0H1QY 0.273
ENC002256 0.448 D04VIS 0.267
ENC001469 0.441 D04DJN 0.266
ENC003145 0.426 D0K0EK 0.266
ENC003118 0.414 D06XMU 0.266
ENC003350 0.400 D07BSQ 0.265
*Note: the compound similarity was calculated by RDKIT.