Natural Product: ENC002117

NPs Basic Information

Download MOL File
Name
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
Molecular Formula C22H27NO7
IUPAC Name*
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILES
C/C=C(\C=C(/C)\C=C\C=C\C=C(/C)\C(=O)[C@@]12[C@@H](O1)[C@](NC2=O)(CCO)O)/C(=O)OC
InChI
InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1
InChIKey
OHWILISHWFHITP-OCKBFZBYSA-N
Synonyms
NG-391; CHEMBL5074822
CAS NA
PubChem CID 11165983
ChEMBL ID CHEMBL5074822
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid 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: 417.5 ALogp: 2.4
HBD: 3 HBA: 7
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 126.0 Aromatic Rings: 2
Heavy Atoms: 30 QED Weighted: 0.17

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.956 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.991 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.754 20% Bioavailability (F20%): 0.95
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.861 Plasma Protein Binding (PPB): 76.04%
Volume Distribution (VD): 1.678 Fu: 11.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.704
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.541
CYP2C9-inhibitor: 0.069 CYP2C9-substrate: 0.03
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.126
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.821

ADMET: Excretion

Clearance (CL): 2.226 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.322 Human Hepatotoxicity (H-HT): 0.809
Drug-inuced Liver Injury (DILI): 0.795 AMES Toxicity: 0.943
Rat Oral Acute Toxicity: 0.567 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.95 Carcinogencity: 0.611
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.357
*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
ENC003161 1.000 D0FG6M 0.255
ENC005165 0.569 D05QDC 0.239
ENC005164 0.569 D00DKK 0.239
ENC003853 0.327 D02DGU 0.239
ENC003854 0.327 D0G3PI 0.239
ENC003852 0.297 D0B1IP 0.228
ENC003807 0.278 D0S7WX 0.211
ENC003585 0.278 D0E9KA 0.190
ENC005401 0.266 D0MY8N 0.172
ENC005400 0.264 D0H2MO 0.166
*Note: the compound similarity was calculated by RDKIT.