Natural Product: ENC000745

NPs Basic Information

Download MOL File
Name
1-Nonadecanol
Molecular Formula C19H40O
IUPAC Name*
nonadecan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3
InChIKey
XGFDHKJUZCCPKQ-UHFFFAOYSA-N
Synonyms
1-NONADECANOL; 1454-84-8; Nonadecan-1-ol; NONADECANOL; Nonadecyl alcohol; A465X576KO; UNII-A465X576KO; n-Nonadecanol-1; n-nonadecyl alcohol; EINECS 215-930-4; MFCD00002824; 1-Nonadecanol, 99%; AI3-36471; SCHEMBL103937; AMY5925; DTXSID90870875; ZINC43504481; AKOS015839822; CS-W004297; HY-W004297; AS-10300; FT-0608161; N0284; H10890; J-008118; Q27273608; 1-Nonadecanol, European Pharmacopoeia (EP) Reference Standard
CAS 1454-84-8
PubChem CID 80281
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: 284.5 ALogp: 8.9
HBD: 1 HBA: 1
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.299

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.878 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.11
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.043 Plasma Protein Binding (PPB): 97.61%
Volume Distribution (VD): 3.195 Fu: 1.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.179 CYP1A2-substrate: 0.178
CYP2C19-inhibitor: 0.276 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.085 CYP2C9-substrate: 0.95
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.036
CYP3A4-inhibitor: 0.169 CYP3A4-substrate: 0.031

ADMET: Excretion

Clearance (CL): 5.338 Half-life (T1/2): 0.087

ADMET: Toxicity

hERG Blockers: 0.287 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.081 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.962 Carcinogencity: 0.034
Eye Corrosion: 0.994 Eye Irritation: 0.923
Respiratory Toxicity: 0.488
*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
ENC000431 0.951 D00AOJ 0.866
ENC000284 0.948 D07ILQ 0.639
ENC000761 0.906 D00FGR 0.529
ENC000486 0.897 D0Z5SM 0.514
ENC000449 0.866 D0O1PH 0.476
ENC000082 0.845 D00STJ 0.470
ENC000285 0.841 D05ATI 0.438
ENC000357 0.806 D0T9TJ 0.345
ENC000430 0.803 D0P1RL 0.344
ENC000723 0.803 D0MM8N 0.319
*Note: the compound similarity was calculated by RDKIT.