Natural Product: ENC000716

NPs Basic Information

Download MOL File
Name
1-Heptacosanol
Molecular Formula C27H56O
IUPAC Name*
heptacosan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3
InChIKey
ULCZGKYHRYJXAU-UHFFFAOYSA-N
Synonyms
1-Heptacosanol; Heptacosanol; 2004-39-9; heptacosan-1-ol; VO02AJN4KP; NSC-53829; Heptacosanol (VAN); UNII-VO02AJN4KP; n-heptacosanol; EINECS 217-906-9; MFCD00057822; NSC 53829; 1-Heptacosanol, >=98%; SCHEMBL15346; Heptacosanol, heptacosan-1-ol; DTXSID20173861; CHEBI:133981; NSC53829; LMFA05000456; ZINC62238216; FT-0752010; J-012973; Q4545780
CAS 2004-39-9
PubChem CID 74822
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 396.7 ALogp: 13.3
HBD: 1 HBA: 1
Rotatable Bonds: 25 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 28 QED Weighted: 0.128

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.27 MDCK Permeability: 0.00000360
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 98.39%
Volume Distribution (VD): 4.377 Fu: 1.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.051 CYP1A2-substrate: 0.137
CYP2C19-inhibitor: 0.111 CYP2C19-substrate: 0.045
CYP2C9-inhibitor: 0.025 CYP2C9-substrate: 0.971
CYP2D6-inhibitor: 0.102 CYP2D6-substrate: 0.015
CYP3A4-inhibitor: 0.138 CYP3A4-substrate: 0.013

ADMET: Excretion

Clearance (CL): 4.901 Half-life (T1/2): 0.02

ADMET: Toxicity

hERG Blockers: 0.51 Human Hepatotoxicity (H-HT): 0.006
Drug-inuced Liver Injury (DILI): 0.208 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.978 Carcinogencity: 0.019
Eye Corrosion: 0.996 Eye Irritation: 0.916
Respiratory Toxicity: 0.351
*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
ENC000359 0.890 D00AOJ 0.817
ENC001238 0.885 D07ILQ 0.479
ENC000435 0.885 D00STJ 0.463
ENC000436 0.856 D00FGR 0.414
ENC000401 0.851 D0Z5SM 0.388
ENC000443 0.828 D0O1PH 0.370
ENC000449 0.817 D05ZPL 0.333
ENC000434 0.816 D05ATI 0.330
ENC001125 0.804 D01NTX 0.321
ENC000437 0.802 D0Z1QC 0.319
*Note: the compound similarity was calculated by RDKIT.