Natural Product: ENC001694

NPs Basic Information

Download MOL File
Name
(Z)-9-Hexadecenal
Molecular Formula C16H30O
IUPAC Name*
(Z)-hexadec-9-enal
SMILES
CCCCCC/C=C\CCCCCCCC=O
InChI
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-
InChIKey
QFPVVMKZTVQDTL-FPLPWBNLSA-N
Synonyms
(Z)-Hexadec-9-enal; (Z)-9-Hexadecenal; 56219-04-6; cis-9-Hexadecenal; 9Z-Hexadecenal; 9-Hexadecenal, (9Z)-; Z-9-HEXADECENAL; 9-Hexadecenal, (Z)-; NXO9ML6I2E; (9Z)-9-Hexadecenal; EINECS 260-064-2; UNII-NXO9ML6I2E; (9Z)-9-Hexadecenal #; SCHEMBL556941; (9Z)-HEXADEC-9-ENAL; HEXADECENAL, (Z)-9-; DTXSID5041194; CIS-9-HEXADECENAL, 95; CHEBI:179683; 9Z-HEXADECEN/AL , 95 %; LMFA06000217; ZINC59725570; 9Z-Hexadecenal CAS 56219-04-6; Q27285093; 81K
CAS 56219-04-6
PubChem CID 5364643
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 aldehydes
          • Direct Parent: Fatty aldehydes

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: 238.41 ALogp: 6.1
HBD: 0 HBA: 1
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.23

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.807 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.884 Plasma Protein Binding (PPB): 89.41%
Volume Distribution (VD): 3.735 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.362 CYP1A2-substrate: 0.269
CYP2C19-inhibitor: 0.394 CYP2C19-substrate: 0.076
CYP2C9-inhibitor: 0.252 CYP2C9-substrate: 0.932
CYP2D6-inhibitor: 0.446 CYP2D6-substrate: 0.706
CYP3A4-inhibitor: 0.412 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 3.858 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.385 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.168
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.976 Carcinogencity: 0.296
Eye Corrosion: 0.988 Eye Irritation: 0.989
Respiratory Toxicity: 0.939
*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
ENC001686 0.825 D0O1PH 0.575
ENC001690 0.759 D0O1TC 0.534
ENC001713 0.733 D0OR6A 0.461
ENC001099 0.724 D0UE9X 0.452
ENC002845 0.724 D05ATI 0.433
ENC001589 0.724 D0Z5SM 0.411
ENC001435 0.689 D07ILQ 0.380
ENC000277 0.686 D0Z5BC 0.349
ENC000607 0.673 D09SRR 0.348
ENC001666 0.661 D00AOJ 0.333
*Note: the compound similarity was calculated by RDKIT.