NPs Basic Information

Name
Colletotryptin C
Molecular Formula C23H24N2O4
IUPAC Name*
2-[2-[(1S,2S)-2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-1H-indol-3-yl]ethyl acetate
SMILES
CC(=O)OCCC1=C(NC2=CC=CC=C21)[C@H](C3=CNC4=CC=CC=C43)[C@@H](CO)O
InChI
InChI=1S/C23H24N2O4/c1-14(27)29-11-10-17-15-6-3-5-9-20(15)25-23(17)22(21(28)13-26)18-12-24-19-8-4-2-7-16(18)19/h2-9,12,21-22,24-26,28H,10-11,13H2,1H3/t21-,22-/m1/s1
InChIKey
HRUPSNYJPLOIJN-FGZHOGPDSA-N
Synonyms
Colletotryptin C
CAS NA
PubChem CID 156582372
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: 3-alkylindoles

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: 392.4 ALogp: 2.8
HBD: 4 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 98.3 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.357

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.064 MDCK Permeability: 0.00000804
Pgp-inhibitor: 0.222 Pgp-substrate: 0.496
Human Intestinal Absorption (HIA): 0.526 20% Bioavailability (F20%): 0.937
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.789 Plasma Protein Binding (PPB): 84.06%
Volume Distribution (VD): 0.855 Fu: 10.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.939 CYP1A2-substrate: 0.545
CYP2C19-inhibitor: 0.876 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.788 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.848 CYP2D6-substrate: 0.451
CYP3A4-inhibitor: 0.898 CYP3A4-substrate: 0.634

ADMET: Excretion

Clearance (CL): 4.671 Half-life (T1/2): 0.729

ADMET: Toxicity

hERG Blockers: 0.139 Human Hepatotoxicity (H-HT): 0.219
Drug-inuced Liver Injury (DILI): 0.731 AMES Toxicity: 0.128
Rat Oral Acute Toxicity: 0.384 Maximum Recommended Daily Dose: 0.736
Skin Sensitization: 0.321 Carcinogencity: 0.08
Eye Corrosion: 0.003 Eye Irritation: 0.037
Respiratory Toxicity: 0.944
*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
ENC004355 0.824 D0BV3J 0.368
ENC004352 0.795 D0W9LX 0.368
ENC004353 0.795 D0E3SH 0.339
ENC004357 0.663 D0E3OF 0.333
ENC004356 0.663 D0QV5T 0.312
ENC004358 0.510 D04VKS 0.307
ENC006143 0.510 D0H5MB 0.306
ENC002156 0.451 D02TJS 0.305
ENC003208 0.450 D0J2KV 0.303
ENC001109 0.366 D05EJG 0.302
*Note: the compound similarity was calculated by RDKIT.