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 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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000449 0.955 D00AOJ 0.955
ENC000431 0.953 D07ILQ 0.590
ENC000745 0.906 D00STJ 0.521
ENC000359 0.877 D00FGR 0.495
ENC000284 0.859 D0Z5SM 0.475
ENC000432 0.855 D0O1PH 0.444
ENC000282 0.822 D05ATI 0.405
ENC000442 0.819 D0T9TJ 0.328
ENC000750 0.819 D0P1RL 0.324
ENC000486 0.813 D05ZPL 0.319
*Note: the compound similarity was calculated by RDKIT.