Natural Product: ENC000486

NPs Basic Information

Download MOL File
Name
1-Heptadecanol
Molecular Formula C17H36O
IUPAC Name*
heptadecan-1-ol
SMILES
CCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
InChIKey
GOQYKNQRPGWPLP-UHFFFAOYSA-N
Synonyms
1-Heptadecanol; Heptadecan-1-ol; 1454-85-9; Heptadecanol; HEPTADECYL ALCOHOL; n-Heptadecanol; 1-Hydroxyheptadecane; N3IL85TMCX; CHEBI:77470; NSC-3921; NSC 3921; EINECS 215-932-5; UNII-N3IL85TMCX; AI3-01234; n-Heptadecanol-1; n-heptadecyl alcohol; MFCD00002822; MARGARIC ALCOHOL; 1-Heptadecanol, 98%; DSSTox_CID_8323; HEPTADECANOL, 1-; DSSTox_GSID_28323; SCHEMBL29893; CHEMBL278989; DTXSID3051460; AMY5933; NSC3921; Tox21_303960; ZINC43649353; AKOS015899030; CS-W004296; HY-W004296; NCGC00356985-01; 1-Heptadecanol, purum, >=97.0% (GC); CAS-67762-27-0; FT-0607873; H0018; O11822; A884612; J-008119; Q20054528; 60EE1D22-0C43-4AEE-B6F6-FBD44178F59F
CAS 1454-85-9
PubChem CID 15076
ChEMBL ID CHEMBL278989
*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: 256.5 ALogp: 7.8
HBD: 1 HBA: 1
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.359

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.777 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.139
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 97.45%
Volume Distribution (VD): 2.866 Fu: 1.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.308 CYP1A2-substrate: 0.188
CYP2C19-inhibitor: 0.334 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.112 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.044
CYP3A4-inhibitor: 0.169 CYP3A4-substrate: 0.038

ADMET: Excretion

Clearance (CL): 5.542 Half-life (T1/2): 0.122

ADMET: Toxicity

hERG Blockers: 0.252 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.061 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.956 Carcinogencity: 0.04
Eye Corrosion: 0.993 Eye Irritation: 0.929
Respiratory Toxicity: 0.505
*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
ENC000284 0.945 D00AOJ 0.776
ENC000082 0.942 D07ILQ 0.697
ENC000745 0.897 D0Z5SM 0.559
ENC000426 0.885 D00FGR 0.549
ENC000431 0.852 D0O1PH 0.513
ENC000400 0.825 D05ATI 0.478
ENC000761 0.813 D00STJ 0.419
ENC000110 0.787 D0P1RL 0.367
ENC000521 0.783 D0T9TJ 0.351
ENC000527 0.783 D0MM8N 0.341
*Note: the compound similarity was calculated by RDKIT.