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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.