Natural Product: ENC000441

NPs Basic Information

Download MOL File
Name
Phytane
Molecular Formula C20H42
IUPAC Name*
2,6,10,14-tetramethylhexadecane
SMILES
CCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3
InChIKey
GGYKPYDKXLHNTI-UHFFFAOYSA-N
Synonyms
Phytane; 2,6,10,14-TETRAMETHYLHEXADECANE; 638-36-8; Phytan; 2,6,10,14-tetramethyl-hexadecane; Hexadecane, 2,6,10,14-tetramethyl-; 27UZX1Q8TR; 2,6,10,14-Tetramethylhexdecane; Phytane 10 microg/mL in Isooctane; EINECS 211-332-2; Hexadecane,2,6,10,14-tetramethyl-; UNII-27UZX1Q8TR; Phytane, analytical standard; TETRAHYDRONEOPHYTADIENE; CHEBI:48937; HSDB 8346; DTXSID70862339; LMPR0104010019; FT-0739716; Q171701
CAS 638-36-8
PubChem CID 12523
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: Diterpenoids
          • Direct Parent: Acyclic diterpenoids

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: 282.5 ALogp: 9.9
HBD: 0 HBA: 0
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.325

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.566 MDCK Permeability: 0.00000631
Pgp-inhibitor: 0.037 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.205
30% Bioavailability (F30%): 0.882

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.406 Plasma Protein Binding (PPB): 98.20%
Volume Distribution (VD): 2.853 Fu: 1.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.207 CYP1A2-substrate: 0.182
CYP2C19-inhibitor: 0.279 CYP2C19-substrate: 0.528
CYP2C9-inhibitor: 0.296 CYP2C9-substrate: 0.926
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.024
CYP3A4-inhibitor: 0.171 CYP3A4-substrate: 0.117

ADMET: Excretion

Clearance (CL): 6.623 Half-life (T1/2): 0.026

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.174 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.944 Carcinogencity: 0.032
Eye Corrosion: 0.992 Eye Irritation: 0.933
Respiratory Toxicity: 0.134
*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
ENC000627 0.914 D00FSV 0.436
ENC000766 0.754 D05QNO 0.229
ENC000538 0.746 D0X4FM 0.217
ENC000536 0.741 D03LGY 0.216
ENC000537 0.702 D0D9NY 0.206
ENC000902 0.644 D0ZI4H 0.198
ENC001722 0.632 D0T9TJ 0.197
ENC000806 0.621 D0N3NO 0.185
ENC000354 0.612 D0G2KD 0.184
ENC000622 0.593 D0P1RL 0.179
*Note: the compound similarity was calculated by RDKIT.