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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005320 0.845 D0V4WD 0.227
ENC004853 0.772 D0W2EK 0.220
ENC003137 0.739 D0VA0I 0.216
ENC004852 0.714 D0I5DS 0.210
ENC005770 0.647 D04SFH 0.209
ENC003851 0.602 D0F1EX 0.207
ENC003989 0.589 D0E9KA 0.205
ENC003503 0.578 D09WYX 0.205
ENC005769 0.485 D05VQI 0.202
ENC005768 0.482 D08PIQ 0.201
*Note: the compound similarity was calculated by RDKIT.