Natural Product: ENC000436

NPs Basic Information

Download MOL File
Name
Nonacosane
Molecular Formula C29H60
IUPAC Name*
nonacosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKey
IGGUPRCHHJZPBS-UHFFFAOYSA-N
Synonyms
NONACOSANE; n-Nonacosane; 630-03-5; Octacosane, methyl-; CHEBI:7613; IGL1697BK1; UNII-IGL1697BK1; EINECS 211-126-2; Nonacosane, 99%; MFCD00009356; AI3-36284; CELIDONIOL, DEOXY-; Nonacosane, analytical standard; CHEMBL428955; DTXSID2060884; HSDB 8359; CH3-[CH2]27-CH3; HY-N5127; ZINC6920421; LMFA11000005; AKOS015902539; AS-56220; DB-054368; CS-0032473; FT-0632673; N0167; C08384; P50001; N-BOC-4-NITRO-L-PHENYLALANINE-T-BUTYLESTER; Q151038; DC7C60EC-A78D-4260-BEE6-9249D1D69C33
CAS 630-03-5
PubChem CID 12409
ChEMBL ID CHEMBL428955
*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: 408.8 ALogp: 15.3
HBD: 0 HBA: 0
Rotatable Bonds: 26 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 29 QED Weighted: 0.1

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.389 MDCK Permeability: 0.00000262
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.062
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 101.33%
Volume Distribution (VD): 5.424 Fu: 0.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.124
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.977
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.014
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.011

ADMET: Excretion

Clearance (CL): 4.257 Half-life (T1/2): 0.006

ADMET: Toxicity

hERG Blockers: 0.494 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.475 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.98 Carcinogencity: 0.014
Eye Corrosion: 0.997 Eye Irritation: 0.924
Respiratory Toxicity: 0.178
*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
ENC000443 0.966 D00AOJ 0.689
ENC000435 0.965 D00STJ 0.432
ENC000437 0.934 D07ILQ 0.422
ENC000401 0.929 D00FGR 0.416
ENC000381 0.904 D0Z5SM 0.376
ENC000434 0.894 D0Z1QC 0.342
ENC000433 0.859 D01NTX 0.339
ENC001238 0.856 D0T9TJ 0.326
ENC000716 0.856 D0O1PH 0.325
ENC000576 0.850 D05ATI 0.320
*Note: the compound similarity was calculated by RDKIT.