NPs Basic Information

Name
Solitumidine C
Molecular Formula C20H27N3O4
IUPAC Name*
(2S)-2-amino-5-[2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]ethylamino]-5-oxopentanoic acid
SMILES
CC(C)(C=C)[C@@]1(C2=CC=CC=C2NC1=O)CCNC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H27N3O4/c1-4-19(2,3)20(13-7-5-6-8-15(13)23-18(20)27)11-12-22-16(24)10-9-14(21)17(25)26/h4-8,14H,1,9-12,21H2,2-3H3,(H,22,24)(H,23,27)(H,25,26)/t14-,20+/m0/s1
InChIKey
VYFMZWTUDHSVAL-VBKZILBWSA-N
Synonyms
Solitumidine C; CHEMBL4474865
CAS NA
PubChem CID 155537444
ChEMBL ID CHEMBL4474865
*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: Glutamine and derivatives

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: 373.4 ALogp: -1.0
HBD: 4 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 122.0 Aromatic Rings: 2
Heavy Atoms: 27 QED Weighted: 0.495

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.553 MDCK Permeability: 0.00003980
Pgp-inhibitor: 0.001 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.399 Plasma Protein Binding (PPB): 57.74%
Volume Distribution (VD): 0.299 Fu: 61.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.093
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.155
CYP2C9-inhibitor: 0.086 CYP2C9-substrate: 0.807
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.177
CYP3A4-inhibitor: 0.073 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 2.831 Half-life (T1/2): 0.838

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.305 Maximum Recommended Daily Dose: 0.065
Skin Sensitization: 0.041 Carcinogencity: 0.026
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.123
*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
ENC004236 0.570 D05EJG 0.292
ENC004232 0.565 D0R1CR 0.277
ENC004237 0.537 D02HFD 0.276
ENC004239 0.526 D0RA5Q 0.269
ENC004234 0.469 D0J7TM 0.268
ENC004263 0.417 D0YA9Z 0.266
ENC004262 0.383 D0K4CQ 0.266
ENC003916 0.341 D04VEJ 0.262
ENC004927 0.304 D0R1BD 0.259
ENC003221 0.303 D00ENY 0.256
*Note: the compound similarity was calculated by RDKIT.