Natural Product: ENC004439

NPs Basic Information

Download MOL File
Name
(3S,6S)-3-[(R)-hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
Molecular Formula C19H23N3O3
IUPAC Name*
(3S,6S)-3-[(R)-hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)[C@@H](C2=C(NC3=CC=CC=C32)C(C)(C)C=C)O
InChI
InChI=1S/C19H23N3O3/c1-5-19(3,4)16-13(11-8-6-7-9-12(11)21-16)15(23)14-18(25)20-10(2)17(24)22-14/h5-10,14-15,21,23H,1H2,2-4H3,(H,20,25)(H,22,24)/t10-,14-,15+/m0/s1
InChIKey
WWTLLWSFFUIRKA-NZVBXONLSA-N
Synonyms
Rubrumline M
CAS NA
PubChem CID 156583107
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: 341.4 ALogp: 2.6
HBD: 4 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.405 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.53 Pgp-substrate: 0.189
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.645 Plasma Protein Binding (PPB): 80.97%
Volume Distribution (VD): 1.394 Fu: 23.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.31 CYP1A2-substrate: 0.212
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.097
CYP2C9-inhibitor: 0.103 CYP2C9-substrate: 0.339
CYP2D6-inhibitor: 0.225 CYP2D6-substrate: 0.48
CYP3A4-inhibitor: 0.721 CYP3A4-substrate: 0.259

ADMET: Excretion

Clearance (CL): 1.751 Half-life (T1/2): 0.294

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.14
Drug-inuced Liver Injury (DILI): 0.379 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.773 Maximum Recommended Daily Dose: 0.684
Skin Sensitization: 0.05 Carcinogencity: 0.058
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.974
*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
ENC002631 0.696 D0W7WC 0.270
ENC004929 0.663 D01PZD 0.253
ENC005569 0.595 D05MQK 0.246
ENC001957 0.595 D0H5MB 0.246
ENC004930 0.570 D0U7GP 0.243
ENC003796 0.528 D01JGV 0.243
ENC002895 0.522 D03GET 0.238
ENC002717 0.495 D05EJG 0.236
ENC004926 0.490 D05EPM 0.236
ENC002068 0.485 D0U7GK 0.235
*Note: the compound similarity was calculated by RDKIT.