Natural Product: ENC003246

NPs Basic Information

Download MOL File
Name
epi-Aszonalenin A
Molecular Formula C25H25N3O3
IUPAC Name*
(2S,10S,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
SMILES
CC(=O)N1[C@H]2[C@](C[C@@H]3N2C(=O)C4=CC=CC=C4NC3=O)(C5=CC=CC=C51)C(C)(C)C=C
InChI
InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23+,25-/m0/s1
InChIKey
TXNJQKDZOVFCAQ-ZWSUVBHBSA-N
Synonyms
epi-Aszonalenin A; 908853-14-5; (2S,10S,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione; 5-acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-5aS,13aS,14,14aS-tetrahydro-indolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-7,13(5H,12H)-dione; HY-135154; CS-0109647
CAS NA
PubChem CID 102254364
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 415.5 ALogp: 3.6
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.7 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.74

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.863 MDCK Permeability: 0.00004380
Pgp-inhibitor: 0.999 Pgp-substrate: 0.193
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.339 Plasma Protein Binding (PPB): 90.10%
Volume Distribution (VD): 0.563 Fu: 11.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.873 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.773 CYP2C9-substrate: 0.849
CYP2D6-inhibitor: 0.173 CYP2D6-substrate: 0.17
CYP3A4-inhibitor: 0.877 CYP3A4-substrate: 0.934

ADMET: Excretion

Clearance (CL): 1.774 Half-life (T1/2): 0.233

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.668
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.743 Maximum Recommended Daily Dose: 0.248
Skin Sensitization: 0.858 Carcinogencity: 0.102
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.74
*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
ENC003221 1.000 D0QL3P 0.346
ENC002594 0.701 D0P3JU 0.321
ENC006112 0.536 D08FTG 0.311
ENC005251 0.517 D09LDR 0.300
ENC002563 0.417 D0U7GK 0.299
ENC004892 0.404 D0T0LM 0.298
ENC003110 0.393 D0E0RY 0.298
ENC001985 0.389 D04QZD 0.296
ENC004493 0.373 D0K4CQ 0.291
ENC002357 0.368 D02NEH 0.286
*Note: the compound similarity was calculated by RDKIT.