Natural Product: ENC000536

NPs Basic Information

Download MOL File
Name
2,6,10-Trimethyldodecane
Molecular Formula C15H32
IUPAC Name*
2,6,10-trimethyldodecane
SMILES
CCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
InChIKey
YFHFHLSMISYUAQ-UHFFFAOYSA-N
Synonyms
2,6,10-TRIMETHYLDODECANE; Farnesane; 3891-98-3; Farnesan; Dodecane, 2,6,10-trimethyl-; Dodecane,2,6,10-trimethyl-; 8X81V0IT6Q; HEMISQUALANE; NEOSSANCE TMD; EC 622-542-2; UNII-8X81V0IT6Q; 2,6,10-trimethyl-dodecane; DTXSID1058634; CHEBI:36756; MFCD00027077; AKOS024334439; AS-58771; CS-0452006; FT-0668468; E78326; Q27116951; 7B5
CAS 3891-98-3
PubChem CID 19773
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: 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: 0.452

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.424 MDCK Permeability: 0.00000924
Pgp-inhibitor: 0.025 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.311
30% Bioavailability (F30%): 0.89

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.453 Plasma Protein Binding (PPB): 97.76%
Volume Distribution (VD): 2.667 Fu: 2.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.583 CYP1A2-substrate: 0.215
CYP2C19-inhibitor: 0.447 CYP2C19-substrate: 0.754
CYP2C9-inhibitor: 0.539 CYP2C9-substrate: 0.907
CYP2D6-inhibitor: 0.087 CYP2D6-substrate: 0.039
CYP3A4-inhibitor: 0.148 CYP3A4-substrate: 0.148

ADMET: Excretion

Clearance (CL): 7.198 Half-life (T1/2): 0.067

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.124 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.882 Carcinogencity: 0.045
Eye Corrosion: 0.991 Eye Irritation: 0.968
Respiratory Toxicity: 0.242
*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
ENC000806 0.818 D00FSV 0.379
ENC000537 0.804 D03LGY 0.240
ENC000766 0.755 D0X4FM 0.211
ENC000441 0.741 D0K5WS 0.192
ENC000902 0.729 D0ZI4H 0.190
ENC000538 0.712 D05QNO 0.189
ENC000622 0.702 D0R6BR 0.188
ENC000627 0.702 D0N3NO 0.188
ENC001286 0.655 D0D9NY 0.184
ENC000503 0.650 D0K3ZR 0.182
*Note: the compound similarity was calculated by RDKIT.