Natural Product: ENC000421

NPs Basic Information

Download MOL File
Name
Tridecane
Molecular Formula C13H28
IUPAC Name*
tridecane
SMILES
CCCCCCCCCCCCC
InChI
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKey
IIYFAKIEWZDVMP-UHFFFAOYSA-N
Synonyms
Tridecane; N-TRIDECANE; 629-50-5; Tridekan; Dodecane, methyl-; TRIDECANE, N-; A3LZF0L939; CHEBI:35998; NSC-66205; TRD; Tridecane, analytical standard; HSDB 5727; EINECS 211-093-4; NSC 66205; tridecan; UNII-A3LZF0L939; MFCD00008979; Tridecane, >=99%; Tridecane, 99.0%; TRIDECANE [INCI]; DSSTox_CID_7266; EC 211-093-4; N-TRIDECANE [HSDB]; DSSTox_RID_78377; Tridecane_GurudeebanSatyavani; DSSTox_GSID_27266; CHEMBL135694; DTXSID6027266; Tridecane-multiple sizes available; CH3-[CH2]11-CH3; NSC66205; ZINC1693738; Tox21_303043; LMFA11000001; STL301147; AKOS016011009; HY-W088037; NCGC00257175-01; CAS-629-50-5; LS-14257; DB-054344; CS-0128437; FT-0632663; T0411; Q150788; 757DB156-6441-49B0-A824-1532074AC0F6
CAS 629-50-5
PubChem CID 12388
ChEMBL ID CHEMBL135694
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: 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: 184.36 ALogp: 6.6
HBD: 0 HBA: 0
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.389

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.607 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.553
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.296 Plasma Protein Binding (PPB): 97.87%
Volume Distribution (VD): 3.46 Fu: 1.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.711 CYP1A2-substrate: 0.213
CYP2C19-inhibitor: 0.521 CYP2C19-substrate: 0.183
CYP2C9-inhibitor: 0.197 CYP2C9-substrate: 0.934
CYP2D6-inhibitor: 0.14 CYP2D6-substrate: 0.08
CYP3A4-inhibitor: 0.194 CYP3A4-substrate: 0.066

ADMET: Excretion

Clearance (CL): 4.807 Half-life (T1/2): 0.118

ADMET: Toxicity

hERG Blockers: 0.169 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.177 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.936 Carcinogencity: 0.045
Eye Corrosion: 0.994 Eye Irritation: 0.957
Respiratory Toxicity: 0.562
*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
ENC000422 0.925 D05ATI 0.615
ENC000272 0.919 D0Z5SM 0.542
ENC000423 0.860 D07ILQ 0.492
ENC000473 0.838 D00AOJ 0.444
ENC000379 0.804 D05QNO 0.441
ENC000327 0.762 D0O1PH 0.431
ENC000276 0.762 D00FGR 0.418
ENC000493 0.757 D0Y8DP 0.393
ENC000427 0.755 D0T9TJ 0.378
ENC000266 0.717 D00MLW 0.375
*Note: the compound similarity was calculated by RDKIT.