NPs Basic Information

Name
Spirotryprostatin K
Molecular Formula C21H25N3O4
IUPAC Name*
(3S,8aS)-3-[[(3S)-6-hydroxy-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(=CC[C@@]1(C2=C(C=C(C=C2)O)NC1=O)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
InChI
InChI=1S/C21H25N3O4/c1-12(2)7-8-21(14-6-5-13(25)10-15(14)23-20(21)28)11-16-19(27)24-9-3-4-17(24)18(26)22-16/h5-7,10,16-17,25H,3-4,8-9,11H2,1-2H3,(H,22,26)(H,23,28)/t16-,17-,21-/m0/s1
InChIKey
VKKSVIBSKZGZJM-FIKGOQFSSA-N
Synonyms
Spirotryprostatin K
CAS NA
PubChem CID 122379524
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 383.4 ALogp: 1.8
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 98.7 Aromatic Rings: 4
Heavy Atoms: 28 QED Weighted: 0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.458 MDCK Permeability: 0.00000326
Pgp-inhibitor: 0.002 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.24

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.274 Plasma Protein Binding (PPB): 63.16%
Volume Distribution (VD): 0.868 Fu: 29.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.429
CYP2C19-inhibitor: 0.122 CYP2C19-substrate: 0.426
CYP2C9-inhibitor: 0.172 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.176
CYP3A4-inhibitor: 0.244 CYP3A4-substrate: 0.408

ADMET: Excretion

Clearance (CL): 11.686 Half-life (T1/2): 0.603

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.7
Drug-inuced Liver Injury (DILI): 0.114 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.789 Maximum Recommended Daily Dose: 0.863
Skin Sensitization: 0.092 Carcinogencity: 0.063
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.261
*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
ENC001926 0.505 D0W6DG 0.320
ENC001941 0.495 D0Q5NX 0.284
ENC003218 0.476 D0U7GK 0.248
ENC005092 0.467 D0A3ZU 0.243
ENC000867 0.467 D0T3HY 0.243
ENC005206 0.467 D04QWE 0.241
ENC005408 0.467 D09ZIO 0.241
ENC002519 0.459 D03XES 0.233
ENC002020 0.459 D06YFA 0.231
ENC002535 0.457 D0P6VV 0.229
*Note: the compound similarity was calculated by RDKIT.