Natural Product: ENC003349

NPs Basic Information

Download MOL File
Name
13-Ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
Molecular Formula C31H39NO4
IUPAC Name*
13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
SMILES
CC1CC(C2C3C4C(C(C=C(C4C2(C1)C)C)C=C)C(=O)C5CC(CC6=CC=C(O3)C=C6)(NC5=O)O)C
InChI
InChI=1S/C31H39NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,16-17,20,22-26,28,35H,1,11,13-15H2,2-5H3,(H,32,34)
InChIKey
OCUONUXNKYDHKY-UHFFFAOYSA-N
Synonyms
Pyrrocidine B; BS-1234
CAS NA
PubChem CID 129008868
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: Eicosanoids
          • Direct Parent: Prostaglandins and relate

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: 489.6 ALogp: 5.5
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 7
Heavy Atoms: 36 QED Weighted: 0.423

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00011547
Pgp-inhibitor: 0.537 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.116
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.362 Plasma Protein Binding (PPB): 98.27%
Volume Distribution (VD): 1.575 Fu: 1.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.9
CYP2C19-inhibitor: 0.73 CYP2C19-substrate: 0.913
CYP2C9-inhibitor: 0.472 CYP2C9-substrate: 0.162
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.458
CYP3A4-inhibitor: 0.907 CYP3A4-substrate: 0.838

ADMET: Excretion

Clearance (CL): 12.15 Half-life (T1/2): 0.016

ADMET: Toxicity

hERG Blockers: 0.268 Human Hepatotoxicity (H-HT): 0.567
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.998 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.024 Carcinogencity: 0.035
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.942
*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.