Natural Product: ENC000813

NPs Basic Information

Download MOL File
Name
2-Hexyl-1-decanol
Molecular Formula C16H34O
IUPAC Name*
2-hexyldecan-1-ol
SMILES
CCCCCCCCC(CCCCCC)CO
InChI
InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3
InChIKey
XULHFMYCBKQGEE-UHFFFAOYSA-N
Synonyms
2-Hexyl-1-decanol; 2425-77-6; 2-Hexyldecan-1-ol; 1-Decanol, 2-hexyl-; 2-Hexyldecanol; 2-Hexyldecyl Alcohol; Guerbitol 16; Isofol 16; Rilanit G 16; Exxal 16; NSC 2399; MFCD00060903; NSC-2399; 151Z7P1317; Guerbet Hexadecanol; Guerbet C16; Jarcol I 16; NJCOL 160BRA; NJCOL 160BR; NSC2399; UNII-151Z7P1317; EINECS 219-370-1; 2-octyl-1-octanol; AI3-19964; EC 219-370-1; HEXYLDECANOL [INCI]; JARCOL I-16; DSSTox_CID_21265; DSSTox_RID_79669; DSSTox_GSID_41265; SCHEMBL15863; 2-Hexyl-1-decanol, 97%; NJCOL 160; CHEMBL3560208; DTXSID1041265; CHEBI:183266; Tox21_300799; AKOS015912415; CS-W012764; NCGC00248173-01; NCGC00254703-01; AS-46984; SY034340; CAS-2425-77-6; FT-0669198; H1461; F11131; A877978; J-509560; Q27251672
CAS 2425-77-6
PubChem CID 95337
ChEMBL ID CHEMBL3560208
*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: 242.44 ALogp: 7.0
HBD: 1 HBA: 1
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.192
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 98.10%
Volume Distribution (VD): 2.429 Fu: 1.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.578 CYP1A2-substrate: 0.212
CYP2C19-inhibitor: 0.415 CYP2C19-substrate: 0.078
CYP2C9-inhibitor: 0.213 CYP2C9-substrate: 0.839
CYP2D6-inhibitor: 0.231 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.313 CYP3A4-substrate: 0.07

ADMET: Excretion

Clearance (CL): 5.515 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.176 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.945 Carcinogencity: 0.034
Eye Corrosion: 0.974 Eye Irritation: 0.959
Respiratory Toxicity: 0.436
*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
ENC001235 0.875 D07ILQ 0.421
ENC000272 0.640 D05ATI 0.418
ENC000421 0.635 D0Z5SM 0.417
ENC000517 0.632 D0O1PH 0.390
ENC000422 0.630 D00AOJ 0.386
ENC000968 0.627 D00MLW 0.361
ENC000423 0.625 D0T9TJ 0.352
ENC003063 0.614 D0XN8C 0.338
ENC000473 0.612 D0P1RL 0.337
ENC001247 0.607 D00FGR 0.337
*Note: the compound similarity was calculated by RDKIT.