Natural Product: ENC000781

NPs Basic Information

Download MOL File
Name
1,2-Octadecanediol
Molecular Formula C18H38O2
IUPAC Name*
octadecane-1,2-diol
SMILES
CCCCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3
InChIKey
XWAMHGPDZOVVND-UHFFFAOYSA-N
Synonyms
1,2-Octadecanediol; Octadecane-1,2-diol; Stearyl glycol; 1,2-Dihydroxyoctadecane; 20294-76-2; 9J9GD77RJI; NSC-71534; O-Hexadecylethanediol; UNII-9J9GD77RJI; octadecylene glycol; EINECS 243-711-3; NSC 71534; AI3-14194; NCIOpen2_003464; SCHEMBL439709; STEARYL GLYCOL [INCI]; CHEBI:84956; DTXSID101021743; NSC71534; FT-0605124; Q27158218
CAS 20294-76-2
PubChem CID 89314
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: 286.5 ALogp: 7.2
HBD: 2 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.368

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.79 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.001 Pgp-substrate: 0.292
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.306
30% Bioavailability (F30%): 0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.061 Plasma Protein Binding (PPB): 97.70%
Volume Distribution (VD): 1.101 Fu: 1.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.336 CYP1A2-substrate: 0.193
CYP2C19-inhibitor: 0.276 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.063
CYP3A4-inhibitor: 0.164 CYP3A4-substrate: 0.041

ADMET: Excretion

Clearance (CL): 6.169 Half-life (T1/2): 0.242

ADMET: Toxicity

hERG Blockers: 0.194 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.937 Carcinogencity: 0.034
Eye Corrosion: 0.447 Eye Irritation: 0.968
Respiratory Toxicity: 0.457
*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
ENC000082 0.767 D07ILQ 0.625
ENC000486 0.758 D00AOJ 0.610
ENC000789 0.758 D0Z5SM 0.521
ENC000666 0.746 D00FGR 0.517
ENC000488 0.734 D0O1PH 0.482
ENC000284 0.723 D05ATI 0.444
ENC000484 0.718 D0P1RL 0.391
ENC000426 0.717 D00STJ 0.390
ENC000515 0.714 D0T9TJ 0.372
ENC000380 0.710 D0XN8C 0.318
*Note: the compound similarity was calculated by RDKIT.