Natural Product: ENC004600

NPs Basic Information

Download MOL File
Name
Seco-4-epi-7-epi-brefeldin A methyl ester
Molecular Formula C17H28O5
IUPAC Name*
methyl4-hydroxy-4-[4-hydroxy-2-(6-hydroxyhept-1-enyl)cyclopentyl]but-2-enoate
SMILES
COC(=O)C=CC(O)C1CC(O)CC1C=CCCCC(C)O
InChI
InChI=1S/C17H28O5/c1-12(18)6-4-3-5-7-13-10-14(19)11-15(13)16(20)8-9-17(21)22-2/h5,7-9,12-16,18-20H,3-4,6,10-11H2,1-2H3/b7-5+,9-8+/t12-,13+,14+,15+,16-/m0/s1
InChIKey
XIEAZFBKNHWJIU-KSGHCOCSSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 312.41 ALogp: 1.6
HBD: 3 HBA: 5
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.277

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.577 MDCK Permeability: 0.00033154
Pgp-inhibitor: 0.001 Pgp-substrate: 0.039
Human Intestinal Absorption (HIA): 0.286 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.775 Plasma Protein Binding (PPB): 33.87%
Volume Distribution (VD): 1.163 Fu: 54.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.556
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.782
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.602
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.229
CYP3A4-inhibitor: 0.172 CYP3A4-substrate: 0.308

ADMET: Excretion

Clearance (CL): 11.533 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.241
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.723
Skin Sensitization: 0.134 Carcinogencity: 0.543
Eye Corrosion: 0.004 Eye Irritation: 0.067
Respiratory Toxicity: 0.033
*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.