Natural Product: ENC002389

NPs Basic Information

Download MOL File
Name
Tensyuic acid C
Molecular Formula C13H20O6
IUPAC Name*
2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
SMILES
CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKey
STUMFFBVBKIJSG-UHFFFAOYSA-N
Synonyms
Tensyuic acid C; (-)-tensyuic acid C; CHEBI:133829; (-)-2-(6-ethoxy-6-oxohexyl)-3-methylenesuccinic acid; 2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid; (-)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid; (2Xi)-2-(6-ethoxy-6-oxohexyl)-3-methylenesuccinic acid; (2Xi)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid
CAS NA
PubChem CID 17757653
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Tricarboxylic acids and d
          • Direct Parent: Tricarboxylic acids and d

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: 272.29 ALogp: 1.9
HBD: 2 HBA: 6
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 101.0 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.36

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.775 MDCK Permeability: 0.00378713
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.645

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.347 Plasma Protein Binding (PPB): 75.16%
Volume Distribution (VD): 0.274 Fu: 24.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.066
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.008

ADMET: Excretion

Clearance (CL): 6.326 Half-life (T1/2): 0.889

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.075 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.418 Carcinogencity: 0.023
Eye Corrosion: 0.984 Eye Irritation: 0.97
Respiratory Toxicity: 0.044
*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
ENC002150 0.679 D0E4WR 0.349
ENC002268 0.638 D0G2KD 0.333
ENC003534 0.408 D0AY9Q 0.333
ENC000543 0.394 D05PHH 0.310
ENC000248 0.391 D0Z0MG 0.297
ENC000758 0.386 D07JVS 0.293
ENC003189 0.369 D02GIU 0.284
ENC001015 0.362 D00MLW 0.276
ENC001287 0.361 D0FD0H 0.276
ENC001325 0.352 D02HFD 0.275
*Note: the compound similarity was calculated by RDKIT.