Natural Product: ENC000778

NPs Basic Information

Download MOL File
Name
1,1-Dimethoxynonane
Molecular Formula C11H24O2
IUPAC Name*
1,1-dimethoxynonane
SMILES
CCCCCCCCC(OC)OC
InChI
InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
InChIKey
LYLVOCPDQAOQKL-UHFFFAOYSA-N
Synonyms
1,1-Dimethoxynonane; 18824-63-0; Nonanal dimethyl acetal; Nonane, 1,1-dimethoxy-; 1,1-dimethoxy-nonane; n-Nonanal dimethyl acetal; Pelargonaldehyde Dimethyl Acetal; R293HT233N; UNII-R293HT233N; EINECS 242-603-3; 1,1-Dimethoxynonane #; AI3-36124; 1,1-Dimethoxynonane, 9CI; SCHEMBL873446; Nonyl Aldehyde Dimethyl Acetal; NONANAL, DIMETHYL ACETAL; DTXSID8066424; FEMA NO. 4367; CHEBI:183015; ZINC2168243; MFCD00036646; AKOS006275074; NONANAL DIMETHYL ACETAL [FHFI]; AS-57744; PELARGONIC ALDEHYDE DIMETHYL ACETAL; CS-0152271; FT-0690784; N0915; D97662; Q27287701
CAS 18824-63-0
PubChem CID 87813
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Acetals

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: 188.31 ALogp: 4.1
HBD: 0 HBA: 2
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 18.5 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.306 MDCK Permeability: 0.00002250
Pgp-inhibitor: 0.035 Pgp-substrate: 0.076
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.94
30% Bioavailability (F30%): 0.83

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.621 Plasma Protein Binding (PPB): 91.19%
Volume Distribution (VD): 1.03 Fu: 7.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.082 CYP1A2-substrate: 0.863
CYP2C19-inhibitor: 0.163 CYP2C19-substrate: 0.879
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.126
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.201

ADMET: Excretion

Clearance (CL): 7.756 Half-life (T1/2): 0.261

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.882 Carcinogencity: 0.104
Eye Corrosion: 0.944 Eye Irritation: 0.987
Respiratory Toxicity: 0.055
*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
ENC000558 0.568 D05ATI 0.339
ENC000459 0.537 D0Z5SM 0.304
ENC000797 0.535 D0G2KD 0.289
ENC002416 0.532 D0AY9Q 0.279
ENC000490 0.532 D00FGR 0.276
ENC001155 0.532 D0MM8N 0.275
ENC000261 0.525 D05QNO 0.273
ENC001156 0.510 D02MLW 0.271
ENC001237 0.500 D0E4WR 0.268
ENC000850 0.500 D03ZJE 0.267
*Note: the compound similarity was calculated by RDKIT.