Natural Product: ENC000494

NPs Basic Information

Download MOL File
Name
Undecyl acetate
Molecular Formula C13H26O2
IUPAC Name*
undecyl acetate
SMILES
CCCCCCCCCCCOC(=O)C
InChI
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
InChIKey
CKQGCFFDQIFZFA-UHFFFAOYSA-N
Synonyms
Undecyl acetate; 1731-81-3; Undecanyl acetate; 1-Undecanol, acetate; n-Undecyl acetate; 1-Undecanol, 1-acetate; UNDECYLACETATE; Undecyl alcohol, acetate; Acetic acid undecyl ester; 70Z4PZ8M0S; NSC-23056; UNII-70Z4PZ8M0S; EINECS 217-051-1; AI3-24138; 1-UNDECYL ACETATE; 1-UNDECANOL ACETATE; AMY037; SCHEMBL1300652; CHEMBL2228459; DTXSID80169523; CHEBI:180116; NSC23056; ZINC1848558; LMFA07010220; MFCD00056189; NSC 23056; AKOS024319538; s11867; DB-043925; FT-0633800; BIS(ETHYLENEDIAMINE)PLATINUM(II)CHLORIDE; Q27265902
CAS 1731-81-3
PubChem CID 15605
ChEMBL ID CHEMBL2228459
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 214.34 ALogp: 5.0
HBD: 0 HBA: 2
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.389

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.61 MDCK Permeability: 0.00002310
Pgp-inhibitor: 0.09 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.881 Plasma Protein Binding (PPB): 94.56%
Volume Distribution (VD): 1.115 Fu: 6.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.223
CYP2C19-inhibitor: 0.676 CYP2C19-substrate: 0.115
CYP2C9-inhibitor: 0.378 CYP2C9-substrate: 0.796
CYP2D6-inhibitor: 0.072 CYP2D6-substrate: 0.073
CYP3A4-inhibitor: 0.207 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 3.346 Half-life (T1/2): 0.356

ADMET: Toxicity

hERG Blockers: 0.147 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.403 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.938 Carcinogencity: 0.102
Eye Corrosion: 0.98 Eye Irritation: 0.986
Respiratory Toxicity: 0.579
*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
ENC000424 0.737 D05ATI 0.589
ENC000399 0.723 D0Z5SM 0.524
ENC001257 0.698 D07ILQ 0.457
ENC000260 0.680 D0AY9Q 0.424
ENC001152 0.661 D0O1PH 0.421
ENC000556 0.660 D00FGR 0.410
ENC000102 0.653 D05QNO 0.406
ENC000472 0.653 D0XN8C 0.384
ENC000272 0.652 D0Y8DP 0.383
ENC000742 0.647 D0Z5BC 0.368
*Note: the compound similarity was calculated by RDKIT.