NPs Basic Information

Name
Colletotryptin A
Molecular Formula C21H22N2O3
IUPAC Name*
(2S,3R)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
SMILES
C1=CC=C2C(=C1)C(=CN2)[C@H](C3=C(C4=CC=CC=C4N3)CCO)[C@@H](CO)O
InChI
InChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19-,20+/m1/s1
InChIKey
GTKKLIYNQCXJMH-UXHICEINSA-N
Synonyms
Colletotryptin A
CAS NA
PubChem CID 156582370
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: 350.4 ALogp: 2.2
HBD: 5 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 92.3 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.099 MDCK Permeability: 0.00000513
Pgp-inhibitor: 0.045 Pgp-substrate: 0.218
Human Intestinal Absorption (HIA): 0.912 20% Bioavailability (F20%): 0.994
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.671 Plasma Protein Binding (PPB): 89.41%
Volume Distribution (VD): 1.003 Fu: 7.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.857 CYP1A2-substrate: 0.817
CYP2C19-inhibitor: 0.353 CYP2C19-substrate: 0.212
CYP2C9-inhibitor: 0.313 CYP2C9-substrate: 0.917
CYP2D6-inhibitor: 0.412 CYP2D6-substrate: 0.501
CYP3A4-inhibitor: 0.877 CYP3A4-substrate: 0.557

ADMET: Excretion

Clearance (CL): 6.108 Half-life (T1/2): 0.843

ADMET: Toxicity

hERG Blockers: 0.08 Human Hepatotoxicity (H-HT): 0.307
Drug-inuced Liver Injury (DILI): 0.506 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.294 Maximum Recommended Daily Dose: 0.483
Skin Sensitization: 0.384 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.044
Respiratory Toxicity: 0.952
*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
ENC004353 1.000 D0W9LX 0.358
ENC004356 0.813 D0BV3J 0.349
ENC004357 0.813 D04VKS 0.317
ENC004355 0.795 D0E3SH 0.316
ENC004354 0.795 D02TJS 0.315
ENC004358 0.446 D0QV5T 0.311
ENC006143 0.446 D0E3OF 0.296
ENC002156 0.443 D02DMQ 0.286
ENC003208 0.384 D05EJG 0.286
ENC000363 0.375 D0B1FE 0.284
*Note: the compound similarity was calculated by RDKIT.