Natural Product: ENC000622

NPs Basic Information

Download MOL File
Name
2,6,11-Trimethyldodecane
Molecular Formula C15H32
IUPAC Name*
2,6,11-trimethyldodecane
SMILES
CC(C)CCCCC(C)CCCC(C)C
InChI
InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
InChIKey
FONXOARHSFUBAN-UHFFFAOYSA-N
Synonyms
2,6,11-TRIMETHYLDODECANE; 31295-56-4; Dodecane, 2,6,11-trimethyl-; DTXSID60865591; CHEBI:132283; 4-Methyl-2-pyrimidinecarboxylicacid; 2,6,11-TETRAMETHYLDODECANE; LMFA11000682; FT-0729382
CAS 31295-56-4
PubChem CID 35768
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Branched alkanes

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: 212.41 ALogp: 7.5
HBD: 0 HBA: 0
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.423

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.382 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.009 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.283
30% Bioavailability (F30%): 0.911

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.396 Plasma Protein Binding (PPB): 97.84%
Volume Distribution (VD): 2.711 Fu: 2.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.321 CYP1A2-substrate: 0.204
CYP2C19-inhibitor: 0.44 CYP2C19-substrate: 0.765
CYP2C9-inhibitor: 0.479 CYP2C9-substrate: 0.958
CYP2D6-inhibitor: 0.032 CYP2D6-substrate: 0.032
CYP3A4-inhibitor: 0.122 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 6.736 Half-life (T1/2): 0.071

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.253 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.856 Carcinogencity: 0.045
Eye Corrosion: 0.99 Eye Irritation: 0.974
Respiratory Toxicity: 0.186
*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
ENC000536 0.702 D00FSV 0.351
ENC000806 0.702 D0D9NY 0.226
ENC001120 0.674 D03LGY 0.224
ENC000537 0.660 D05QNO 0.205
ENC000766 0.654 D0I8CA 0.202
ENC000538 0.648 D0K5WS 0.192
ENC000902 0.627 D0ZI4H 0.190
ENC000627 0.617 D0T9TJ 0.190
ENC000441 0.593 D0N3NO 0.188
ENC000815 0.571 D0G2KD 0.186
*Note: the compound similarity was calculated by RDKIT.