Natural Product: ENC004479

NPs Basic Information

Download MOL File
Name
3-Decen-1-ol, (Z)-
Molecular Formula C10H20O
IUPAC Name*
(Z)-dec-3-en-1-ol
SMILES
CCCCCC/C=C\CCO
InChI
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3/b8-7-
InChIKey
MTIJDFJGPCJFKE-FPLPWBNLSA-N
Synonyms
10340-22-4; 3-Decen-1-ol, (Z)-; (Z)-3-Decenol; (Z)-dec-3-en-1-ol; 3-Decen-1-ol, (3Z)-; (3Z)-3-Decen-1-ol; cis-3-Decen-1-Ol; (Z)-3-decen-1-ol; 3-Dedecen-1-ol, (Z)-; 3Z-Decen-1-ol; A00BN8C8CC; UNII-A00BN8C8CC; cis-Slaterol; EINECS 233-734-7; SCHEMBL3498336; DTXSID00884463; (3Z)-DEC-3-EN-1-OL; LMFA05000139; ZINC59724843; Q27273442
CAS 10340-22-4
PubChem CID 5352846
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: 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: 156.26 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.44

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.559 MDCK Permeability: 0.00004350
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 85.96%
Volume Distribution (VD): 1.6 Fu: 18.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.822 CYP1A2-substrate: 0.858
CYP2C19-inhibitor: 0.216 CYP2C19-substrate: 0.239
CYP2C9-inhibitor: 0.141 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.625
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 8.366 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.015 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.057 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.942 Carcinogencity: 0.337
Eye Corrosion: 0.952 Eye Irritation: 0.99
Respiratory Toxicity: 0.187
*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
ENC001693 0.625 D0O1PH 0.426
ENC001677 0.619 D0UE9X 0.419
ENC001695 0.578 D0O1TC 0.403
ENC001684 0.550 D0OR6A 0.302
ENC001655 0.545 D06FEA 0.299
ENC001587 0.524 D09SRR 0.293
ENC001554 0.520 D0Z5BC 0.288
ENC000049 0.514 D0AY9Q 0.281
ENC001598 0.513 D0H2YX 0.267
ENC001599 0.512 D07ILQ 0.264
*Note: the compound similarity was calculated by RDKIT.