Natural Product: ENC000761

NPs Basic Information

Download MOL File
Name
1-Heneicosanol
Molecular Formula C21H44O
IUPAC Name*
henicosan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3
InChIKey
FIPPFBHCBUDBRR-UHFFFAOYSA-N
Synonyms
1-Heneicosanol; Heneicosanol; 15594-90-8; henicosan-1-ol; Heneicosyl Alcohol; Henicosanol; 1-Henicosanol; Heneicosan-1-ol; 15BB7P0F03; N-HENEICOSANOL; n-henicosanol; Heneicosylalkohol; henicosyl alcohol; n-Heneikosylalkohol; EINECS 239-673-2; MFCD00062834; n-C21H43OH; SCHEMBL103723; UNII-15BB7P0F03; CHEBI:78410; DTXSID70935330; Heneicosanol, >=98.5% (GC); ZINC95731181; AKOS015839827; AS-56401; CS-0146641; FT-0607872; H0011; T71853; J-009262; Q27147812; 3DB8B333-539F-4CD9-80D1-07BEBB581BF1
CAS 15594-90-8
PubChem CID 85014
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: Long-chain fatty alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 312.6 ALogp: 10.0
HBD: 1 HBA: 1
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.244

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.992 MDCK Permeability: 0.00000900
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.087
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.023 Plasma Protein Binding (PPB): 97.63%
Volume Distribution (VD): 3.517 Fu: 1.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.12 CYP1A2-substrate: 0.167
CYP2C19-inhibitor: 0.222 CYP2C19-substrate: 0.05
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.956
CYP2D6-inhibitor: 0.075 CYP2D6-substrate: 0.029
CYP3A4-inhibitor: 0.164 CYP3A4-substrate: 0.025

ADMET: Excretion

Clearance (CL): 5.177 Half-life (T1/2): 0.061

ADMET: Toxicity

hERG Blockers: 0.325 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.11 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.967 Carcinogencity: 0.029
Eye Corrosion: 0.995 Eye Irritation: 0.92
Respiratory Toxicity: 0.472
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.