NPs Basic Information

Name
xylariasin A
Molecular Formula C30H37NO4
IUPAC Name*
(16-benzyl-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl)acetate
SMILES
CC(=O)OC1C=CC(C)C(=O)C(C)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H37NO4/c1-18-10-9-13-24-16-20(3)21(4)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)28(18)33/h6-9,11-16,18-19,21,24-27H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,21+,24-,25-,26+,27-,30+/m0/s1
InChIKey
HEMXQQRRRWXXRD-PGVKVVDWSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 475.63 ALogp: 4.8
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 72.5 Aromatic Rings: 4
Heavy Atoms: 35 QED Weighted: 0.48

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.696 MDCK Permeability: 0.00003260
Pgp-inhibitor: 0.966 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.883 Plasma Protein Binding (PPB): 97.28%
Volume Distribution (VD): 1.715 Fu: 2.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.053 CYP1A2-substrate: 0.125
CYP2C19-inhibitor: 0.735 CYP2C19-substrate: 0.333
CYP2C9-inhibitor: 0.737 CYP2C9-substrate: 0.082
CYP2D6-inhibitor: 0.273 CYP2D6-substrate: 0.276
CYP3A4-inhibitor: 0.948 CYP3A4-substrate: 0.636

ADMET: Excretion

Clearance (CL): 8.144 Half-life (T1/2): 0.053

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.53 Maximum Recommended Daily Dose: 0.526
Skin Sensitization: 0.023 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.965
*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
ENC004444 0.798 D01TSI 0.257
ENC005440 0.798 D09NNH 0.250
ENC005441 0.796 D0V3ZA 0.250
ENC003300 0.766 D0OB1J 0.245
ENC004542 0.735 D0IN7I 0.245
ENC001922 0.732 D0T0KA 0.244
ENC002828 0.728 D0SP3D 0.243
ENC005442 0.686 D0TB8C 0.243
ENC002622 0.670 D0G1VX 0.241
ENC006059 0.630 D0W7RJ 0.241
*Note: the compound similarity was calculated by RDKIT.