Natural Product: ENC004947

NPs Basic Information

Download MOL File
Name
asperthrin F
Molecular Formula C26H31N3O6
IUPAC Name*
10-hydroxy-25-(hydroxymethyl)-19,19,26,26-tetramethyl-18,24-dioxa-7,12,23-triazaheptacyclo[11.10.3.01,13.02,11.04,9.014,22.015,20]hexacosa-2(11),3,15(20),16,21-pentaene-3,8-dione
SMILES
CC1(C)C=Cc2c(ccc3c2NC24N5C(=O)C6(O)CCCN6C(=O)C5CC32OC(CO)C4(C)C)O1
InChI
InChI=1S/C26H31N3O6/c1-22(2)10-8-14-17(34-22)7-6-15-19(14)27-26-23(3,4)18(13-30)35-24(15,26)12-16-20(31)28-11-5-9-25(28,33)21(32)29(16)26/h6-8,10,16,18,27,30,33H,5,9,11-13H2,1-4H3/t16-,18+,24+,25-,26-/m0/s1
InChIKey
NWGFWOCPCGSAFK-LKFMNQBISA-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: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 481.55 ALogp: 1.5
HBD: 3 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 111.6 Aromatic Rings: 7
Heavy Atoms: 35 QED Weighted: 0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.001 MDCK Permeability: 0.00002770
Pgp-inhibitor: 0.998 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.282 20% Bioavailability (F20%): 0.961
30% Bioavailability (F30%): 0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.09 Plasma Protein Binding (PPB): 75.68%
Volume Distribution (VD): 1.341 Fu: 24.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.104
CYP2C19-inhibitor: 0.487 CYP2C19-substrate: 0.9
CYP2C9-inhibitor: 0.877 CYP2C9-substrate: 0.117
CYP2D6-inhibitor: 0.059 CYP2D6-substrate: 0.1
CYP3A4-inhibitor: 0.962 CYP3A4-substrate: 0.971

ADMET: Excretion

Clearance (CL): 8.575 Half-life (T1/2): 0.096

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.231
Drug-inuced Liver Injury (DILI): 0.864 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.936 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.213 Carcinogencity: 0.943
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.509
*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
ENC004065 1.000 D02JNM 0.252
ENC004064 0.745 D02QJH 0.245
ENC002052 0.516 D06YFA 0.234
ENC002538 0.508 D02IQY 0.227
ENC002534 0.500 D0IL7L 0.226
ENC002536 0.500 D0P0HT 0.225
ENC002366 0.500 D08PIQ 0.223
ENC004071 0.492 D0I5DS 0.223
ENC002365 0.492 D0W7RJ 0.223
ENC005468 0.488 D0Y2YP 0.223
*Note: the compound similarity was calculated by RDKIT.