Natural Product: ENC003675

NPs Basic Information

Download MOL File
Name
(2S)-2-hydroxy-2-[[(2S)-4-(1-hydroxyocta-2,4-dienylidene)-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
Molecular Formula C19H27NO6
IUPAC Name*
(2S)-2-hydroxy-2-[[(2S)-4-(1-hydroxyocta-2,4-dienylidene)-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
SMILES
CCCC=CC=CC(=C1C(=O)[C@@H](N(C1=O)C)C[C@](C(C)C)(C(=O)O)O)O
InChI
InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,21,26H,5-6,11H2,1-4H3,(H,24,25)/t13-,19-/m0/s1
InChIKey
FQSWTHMMNDRFAI-DJJJIMSYSA-N
Synonyms
Harzianic acid
CAS NA
PubChem CID 139585999
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Heterocyclic fatty acids

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: 365.4 ALogp: 3.1
HBD: 3 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 1
Heavy Atoms: 26 QED Weighted: 0.264

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.129 MDCK Permeability: 0.00002000
Pgp-inhibitor: 0 Pgp-substrate: 0.077
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.068 Plasma Protein Binding (PPB): 92.66%
Volume Distribution (VD): 1.149 Fu: 3.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.055 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.072 CYP2C9-substrate: 0.568
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.189
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 1.051 Half-life (T1/2): 0.419

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.442
Drug-inuced Liver Injury (DILI): 0.206 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.134 Maximum Recommended Daily Dose: 0.914
Skin Sensitization: 0.642 Carcinogencity: 0.813
Eye Corrosion: 0.003 Eye Irritation: 0.045
Respiratory Toxicity: 0.47
*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
ENC002820 0.718 D0N3NO 0.235
ENC005202 0.289 D06FEA 0.212
ENC002818 0.284 D0F0YZ 0.196
ENC005385 0.280 D0R6BR 0.196
ENC002728 0.267 D06FVX 0.195
ENC003891 0.266 D0S8TD 0.192
ENC005838 0.265 D00SJE 0.189
ENC003579 0.264 D0HD9K 0.188
ENC002144 0.260 D0W5BS 0.186
ENC004028 0.259 D05PLH 0.186
*Note: the compound similarity was calculated by RDKIT.