Natural Product: ENC003240

NPs Basic Information

Download MOL File
Name
(3S,4S,5R,7S,9R,10S,13S,17S,19S,23R,30R)-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[23.2.2.13,10.04,9.012,16.019,23.017,30]triaconta-1(28),11,14,25(29),26-pentaene-18,20,22-trione
Molecular Formula C34H41NO4
IUPAC Name*
(3S,4S,5R,7S,9R,10S,13S,17S,19S,23R,30R)-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[23.2.2.13,10.04,9.012,16.019,23.017,30]triaconta-1(28),11,14,25(29),26-pentaene-18,20,22-trione
SMILES
C[C@H]1C[C@H]([C@H]2[C@H](C1)[C@H]3[C@H]4[C@H]2OC5=CC=C(C[C@@H]6[C@@H](C(=O)[C@@H]4C7(C=C([C@@H](C7=C3C)C)C)C)C(=O)NC6=O)C=C5)C
InChI
InChI=1S/C34H41NO4/c1-15-11-16(2)24-22(12-15)25-19(5)28-18(4)17(3)14-34(28,6)29-27(25)31(24)39-21-9-7-20(8-10-21)13-23-26(30(29)36)33(38)35-32(23)37/h7-10,14-16,18,22-27,29,31H,11-13H2,1-6H3,(H,35,37,38)/t15-,16+,18-,22-,23+,24-,25-,26-,27+,29+,31-,34?/m0/s1
InChIKey
UKJXAQYJWFBJPH-TYZAYTANSA-N
Synonyms
Phomapyrrolidone A
CAS NA
PubChem CID 102228810
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: 527.7 ALogp: 5.6
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 72.5 Aromatic Rings: 8
Heavy Atoms: 39 QED Weighted: 0.266

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.13 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.967 Pgp-substrate: 0.982
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 100.53%
Volume Distribution (VD): 2.435 Fu: 1.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.148 CYP1A2-substrate: 0.761
CYP2C19-inhibitor: 0.798 CYP2C19-substrate: 0.591
CYP2C9-inhibitor: 0.797 CYP2C9-substrate: 0.966
CYP2D6-inhibitor: 0.832 CYP2D6-substrate: 0.406
CYP3A4-inhibitor: 0.904 CYP3A4-substrate: 0.788

ADMET: Excretion

Clearance (CL): 9.595 Half-life (T1/2): 0.005

ADMET: Toxicity

hERG Blockers: 0.116 Human Hepatotoxicity (H-HT): 0.86
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.974 Maximum Recommended Daily Dose: 0.972
Skin Sensitization: 0.095 Carcinogencity: 0.204
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.971
*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
ENC003773 1.000 D07DIM 0.232
ENC005366 0.672 D06XZW 0.220
ENC003606 0.672 D03LJR 0.218
ENC003503 0.591 D09HNR 0.215
ENC005365 0.484 D01UBX 0.214
ENC005770 0.447 D0TG7I 0.213
ENC005769 0.437 D0VA0I 0.213
ENC003349 0.425 D0FX2Q 0.211
ENC005135 0.418 D0K3QS 0.210
ENC005766 0.418 D0V7WS 0.206
*Note: the compound similarity was calculated by RDKIT.