Natural Product: ENC003606

NPs Basic Information

Download MOL File
Name
(1S,3R,4R,7S,10S,11R,13S,15R,16S,17S,25S,31R)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione
Molecular Formula C34H41NO5
IUPAC Name*
(1S,3R,4R,7S,10S,11R,13S,15R,16S,17S,25S,31R)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione
SMILES
C[C@H]1C[C@H]([C@H]2[C@H](C1)[C@H]3[C@H]4[C@H]2OC5=CC=C(CC6([C@@H]7[C@](O7)(C(=O)[C@H]4[C@]8(C=C([C@@H](C8=C3C)C)C)C)C(=O)N6)O)C=C5)C
InChI
InChI=1S/C34H41NO5/c1-15-11-16(2)23-22(12-15)24-19(5)26-18(4)17(3)13-32(26,6)27-25(24)28(23)39-21-9-7-20(8-10-21)14-33(38)30-34(40-30,29(27)36)31(37)35-33/h7-10,13,15-16,18,22-25,27-28,30,38H,11-12,14H2,1-6H3,(H,35,37)/t15-,16+,18-,22-,23-,24-,25+,27-,28-,30+,32-,33?,34+/m0/s1
InChIKey
NQFJAFJMOUIAAX-UGRKIXEPSA-N
Synonyms
Phomapyrrolidone C
CAS NA
PubChem CID 139583975
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: 543.7 ALogp: 4.7
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 88.2 Aromatic Rings: 9
Heavy Atoms: 40 QED Weighted: 0.271

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.181 MDCK Permeability: 0.00005310
Pgp-inhibitor: 0.999 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 0.669

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.5 Plasma Protein Binding (PPB): 98.32%
Volume Distribution (VD): 2.245 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.902
CYP2C19-inhibitor: 0.747 CYP2C19-substrate: 0.869
CYP2C9-inhibitor: 0.383 CYP2C9-substrate: 0.013
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.065
CYP3A4-inhibitor: 0.965 CYP3A4-substrate: 0.801

ADMET: Excretion

Clearance (CL): 13.469 Half-life (T1/2): 0.033

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.549
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.306
Rat Oral Acute Toxicity: 0.877 Maximum Recommended Daily Dose: 0.967
Skin Sensitization: 0.364 Carcinogencity: 0.651
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.984
*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
D0TG7I 0.221
D0W2EK 0.220
D0I5DS 0.211
D03LJR 0.210
D07DIM 0.208
D09HNR 0.206
D0E9KA 0.206
D01UBX 0.205
D0K3QS 0.202
D0VA0I 0.202
*Note: the compound similarity was calculated by RDKIT.