Natural Product: ENC001434

NPs Basic Information

Download MOL File
Name
Neral
Molecular Formula C10H16O
IUPAC Name*
(2Z)-3,7-dimethylocta-2,6-dienal
SMILES
CC(=CCC/C(=C\C=O)/C)C
InChI
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
InChIKey
WTEVQBCEXWBHNA-YFHOEESVSA-N
Synonyms
NERAL; cis-Citral; Citral b; 106-26-3; (2Z)-3,7-dimethylocta-2,6-dienal; (Z)-3,7-Dimethylocta-2,6-dienal; (Z)-Citral; beta-Citral; (Z)-Neral; lemonal; Neroli aldehyde; 2,6-Octadienal, 3,7-dimethyl-, (Z)-; .beta.-Citral; 2,6-Octadienal, 3,7-dimethyl-, (2Z)-; 8M466BQL1X; (2Z)-3,7-Dimethyl-2,6-octadienal; cis-3,7-Dimethyl-2,6-octadienal; 2,6-Octadienal,3,7-dimethyl-, (2Z)-; citral-b; Z-Citral; UNII-8M466BQL1X; EINECS 203-379-2; CITRAL NERAL; AI3-28518; CITRAL NERAL [MI]; EC 203-379-2; SCHEMBL21491; CHEBI:29020; FEMA 2303; DTXSID60881216; cis-3,7-dimethyl-octa-2,6-dienal; ZINC12358789; LMPR0102010006; 5-Pyrimidinecarboxylic acid, 2-propyl-; (2Z)-3,7-dimethyl-2,6-octadien-1-al; 3,7-DIMETHYL-2,6-OCTADIENAL(CIS); C09847; Q27104033
CAS 106-26-3
PubChem CID 643779
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Acyclic monoterpenoids

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: 152.23 ALogp: 3.0
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.197 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.637
30% Bioavailability (F30%): 0.249

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.963 Plasma Protein Binding (PPB): 94.45%
Volume Distribution (VD): 2.157 Fu: 6.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.852 CYP1A2-substrate: 0.274
CYP2C19-inhibitor: 0.363 CYP2C19-substrate: 0.833
CYP2C9-inhibitor: 0.071 CYP2C9-substrate: 0.438
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.195
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 9.694 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.968
Drug-inuced Liver Injury (DILI): 0.232 AMES Toxicity: 0.739
Rat Oral Acute Toxicity: 0.963 Maximum Recommended Daily Dose: 0.183
Skin Sensitization: 0.902 Carcinogencity: 0.783
Eye Corrosion: 0.866 Eye Irritation: 0.984
Respiratory Toxicity: 0.971
*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
ENC001424 1.000 D0M1PQ 0.341
ENC002413 0.674 D05XQE 0.328
ENC001717 0.674 D09XWD 0.324
ENC001718 0.618 D03VFL 0.259
ENC001649 0.600 D0Q6DX 0.193
ENC001719 0.537 D0F1GS 0.179
ENC001720 0.537 D0Z4NI 0.179
ENC001467 0.500 D0S7WX 0.178
ENC001664 0.468 D03ZFG 0.177
ENC001564 0.468 D0X7XG 0.174
*Note: the compound similarity was calculated by RDKIT.