Natural Product: ENC000427

NPs Basic Information

Download MOL File
Name
Heptadecane
Molecular Formula C17H36
IUPAC Name*
heptadecane
SMILES
CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKey
NDJKXXJCMXVBJW-UHFFFAOYSA-N
Synonyms
HEPTADECANE; n-Heptadecane; 629-78-7; Hexadecane, methyl-; Heptadekan; H7C0J39XUM; CHEBI:16148; MFCD00009002; NSC-172782; Heptadecane, analytical standard; EINECS 211-108-4; C17H36; UNII-H7C0J39XUM; NSC 172782; BRN 1738898; AI3-36898; Heptadecane purum; Normal-heptadecane; PJ8; Heptadecane, 99%; DSSTox_CID_27061; DSSTox_RID_82078; DSSTox_GSID_47061; 4-01-00-00548 (Beilstein Handbook Reference); CHEMBL3185332; DTXSID7047061; Samarium(III)ChlorideHexahydrate; HSDB 8347; CH3-[CH2]15-CH3; ZINC8217397; Tox21_302278; LMFA11000003; NSC172782; STL355860; AKOS000487450; Heptadecane, purum, >=98.0% (GC); NCGC00256101-01; AS-56326; CAS-629-78-7; DB-054356; CS-0197341; FT-0626894; H0023; C01816; D97702; Q150888; 43B472DE-3A6B-4855-8457-9D679B0D1C87
CAS 629-78-7
PubChem CID 12398
ChEMBL ID CHEMBL3185332
*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: 240.5 ALogp: 8.8
HBD: 0 HBA: 0
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.293

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.812 MDCK Permeability: 0.00000793
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.302
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.085 Plasma Protein Binding (PPB): 98.29%
Volume Distribution (VD): 3.961 Fu: 1.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.227 CYP1A2-substrate: 0.186
CYP2C19-inhibitor: 0.354 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.094 CYP2C9-substrate: 0.95
CYP2D6-inhibitor: 0.276 CYP2D6-substrate: 0.053
CYP3A4-inhibitor: 0.191 CYP3A4-substrate: 0.042

ADMET: Excretion

Clearance (CL): 4.492 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.248 Human Hepatotoxicity (H-HT): 0.007
Drug-inuced Liver Injury (DILI): 0.263 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.954 Carcinogencity: 0.033
Eye Corrosion: 0.995 Eye Irritation: 0.936
Respiratory Toxicity: 0.488
*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
ENC000400 0.942 D07ILQ 0.627
ENC000379 0.939 D00AOJ 0.611
ENC000428 0.891 D0Z5SM 0.585
ENC000423 0.878 D00FGR 0.570
ENC000285 0.845 D05ATI 0.500
ENC000422 0.816 D0O1PH 0.456
ENC000082 0.815 D0T9TJ 0.413
ENC000380 0.815 D00MLW 0.385
ENC000430 0.803 D00STJ 0.370
ENC000488 0.776 D05QNO 0.366
*Note: the compound similarity was calculated by RDKIT.