Natural Product: ENC003161

NPs Basic Information

Download MOL File
Name
methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1S,5S)-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 (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1S,5S)-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-/m1/s1
InChIKey
OHWILISHWFHITP-MMHCRKMISA-N
Synonyms
NG-393
CAS NA
PubChem CID 101544227
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 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: -4.715 MDCK Permeability: 0.00002010
Pgp-inhibitor: 0.996 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.555 20% Bioavailability (F20%): 0.962
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.954 Plasma Protein Binding (PPB): 80.71%
Volume Distribution (VD): 1.6 Fu: 12.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.633
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.448
CYP2C9-inhibitor: 0.054 CYP2C9-substrate: 0.032
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.77

ADMET: Excretion

Clearance (CL): 3.471 Half-life (T1/2): 0.849

ADMET: Toxicity

hERG Blockers: 0.119 Human Hepatotoxicity (H-HT): 0.683
Drug-inuced Liver Injury (DILI): 0.858 AMES Toxicity: 0.944
Rat Oral Acute Toxicity: 0.516 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.941 Carcinogencity: 0.791
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.398
*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
ENC002117 1.000 D0FG6M 0.255
ENC005164 0.569 D05QDC 0.239
ENC005165 0.569 D00DKK 0.239
ENC001936 0.569 D02DGU 0.239
ENC003853 0.327 D0G3PI 0.239
ENC003854 0.327 D0B1IP 0.228
ENC003852 0.297 D0S7WX 0.211
ENC003807 0.278 D0E9KA 0.190
ENC003585 0.278 D0MY8N 0.172
ENC005401 0.266 D0H2MO 0.166
*Note: the compound similarity was calculated by RDKIT.