Natural Product: ENC000569

NPs Basic Information

Download MOL File
Name
1,1,3-Triethoxypropane
Molecular Formula C9H20O3
IUPAC Name*
1,1,3-triethoxypropane
SMILES
CCOCCC(OCC)OCC
InChI
InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
InChIKey
LGICWIVABSMSDK-UHFFFAOYSA-N
Synonyms
1,1,3-Triethoxypropane; 7789-92-6; 3-Ethoxypropionaldehyde diethyl acetal; Propane, 1,1,3-triethoxy-; 1,3,3-Triethoxypropane; 3-Ethoxypropanal diethyl acetal; 3-Ethoxypropionaldehydediethylacetal; PROPANE, 1,3,3-TRIETHOXY-; Propionaldehyde, 3-ethoxy-, diethyl acetal; .beta.-Ethoxypropionaldehyde diethyl acetal; 1QW8J6VXAM; 1,1,3-triethoxy-propane; NSC-71868; EINECS 232-193-4; UNII-1QW8J6VXAM; NSC 71868; BRN 1098506; beta-Ethoxypropionaldehyde diethyl acetal; AI3-06431; 1,3-Triethoxypropane; Propane,3,3-triethoxy-; SCHEMBL1701153; WLN: 2OYO2&2O2; AMY2529; DTXSID40228509; NSC71868; ZINC1697297; 3-ethoxypropanaldehyde diethyl acetal; MFCD00009241; AKOS009156707; 3-Ethoxypro pionaldehyde diethyl acetal; AS-77291; DB-056268; 3-Ethoxypropionaldehyde diethyl acetal, 95%; FT-0606011; 3-Ethoxypropionaldehyde diethyl acetal, >=95%; D95701; A839282; Q27252769
CAS 7789-92-6
PubChem CID 24624
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: 176.25 ALogp: 1.4
HBD: 0 HBA: 3
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 27.7 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.42

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.065 MDCK Permeability: 0.00004570
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.444 Plasma Protein Binding (PPB): 22.19%
Volume Distribution (VD): 1.241 Fu: 60.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.8
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.85
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.071
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 11.189 Half-life (T1/2): 0.644

ADMET: Toxicity

hERG Blockers: 0.101 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.022 AMES Toxicity: 0.148
Rat Oral Acute Toxicity: 0.004 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.283 Carcinogencity: 0.444
Eye Corrosion: 0.044 Eye Irritation: 0.911
Respiratory Toxicity: 0.008
*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
ENC000547 0.583 D0U8AT 0.217
ENC000776 0.375 D0Y3KG 0.204
ENC000506 0.267 D0K3LW 0.203
ENC003057 0.262 D0S1ZB 0.203
ENC000643 0.256 D0K3ZR 0.183
ENC000778 0.255 D0Q7ZG 0.182
ENC003080 0.253 D0N6CR 0.182
ENC000718 0.250 D03LGY 0.178
ENC000580 0.250 D0H2SY 0.175
ENC000554 0.250 D06QDR 0.175
*Note: the compound similarity was calculated by RDKIT.