NPs Basic Information

Name
aspergiamide D
Molecular Formula C21H25N3O3
IUPAC Name*
3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
C=CC(C)(C)c1[nH]c2ccccc2c1C(O)C1NC(=O)C2CCCN2C1=O
InChI
InChI=1S/C21H25N3O3/c1-4-21(2,3)18-15(12-8-5-6-9-13(12)22-18)17(25)16-20(27)24-11-7-10-14(24)19(26)23-16/h4-6,8-9,14,16-17,22,25H,1,7,10-11H2,2-3H3,(H,23,26)/t14-,16-,17+/m0/s1
InChIKey
HHISXAMXDOTYRX-BHYGNILZSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 367.45 ALogp: 2.2
HBD: 3 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 85.4 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.727

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.069 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.908 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.063 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.678 Plasma Protein Binding (PPB): 87.63%
Volume Distribution (VD): 1.428 Fu: 13.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.144 CYP1A2-substrate: 0.433
CYP2C19-inhibitor: 0.145 CYP2C19-substrate: 0.37
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.574
CYP2D6-inhibitor: 0.394 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.596 CYP3A4-substrate: 0.613

ADMET: Excretion

Clearance (CL): 1.94 Half-life (T1/2): 0.338

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.193
Drug-inuced Liver Injury (DILI): 0.365 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.894 Maximum Recommended Daily Dose: 0.853
Skin Sensitization: 0.065 Carcinogencity: 0.107
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.967
*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
ENC004930 0.821 D05MQK 0.293
ENC004933 0.721 D01JGV 0.282
ENC000981 0.721 D0U7GP 0.282
ENC004439 0.663 D0H4JM 0.282
ENC002925 0.626 D0U7GK 0.280
ENC004932 0.626 D08VRO 0.274
ENC001926 0.520 D0Q5NX 0.267
ENC004928 0.515 D02IQY 0.260
ENC004610 0.495 D01TSI 0.253
ENC000975 0.495 D06YFA 0.252
*Note: the compound similarity was calculated by RDKIT.