Natural Product: ENC004869

NPs Basic Information

Download MOL File
Name
Chetoseminudin E
Molecular Formula C16H19N3O4S
IUPAC Name*
3-hydroxy-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-6-methylsulfanylpiperazine-2,5-dione
SMILES
CSC1(CO)C(=O)NC(O)(Cc2c[nH]c3ccccc23)C(=O)N1C
InChI
InChI=1S/C16H19N3O4S/c1-19-14(22)15(23,18-13(21)16(19,9-20)24-2)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,17,20,23H,7,9H2,1-2H3,(H,18,21)/t15-,16+/m0/s1
InChIKey
IKOGFAWLNUZSIT-JKSUJKDBSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 349.41 ALogp: 0.0
HBD: 4 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 105.7 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.641

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.813 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.981 Plasma Protein Binding (PPB): 58.79%
Volume Distribution (VD): 0.899 Fu: 51.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.057 CYP1A2-substrate: 0.899
CYP2C19-inhibitor: 0.548 CYP2C19-substrate: 0.852
CYP2C9-inhibitor: 0.324 CYP2C9-substrate: 0.474
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.228 CYP3A4-substrate: 0.951

ADMET: Excretion

Clearance (CL): 3.398 Half-life (T1/2): 0.437

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.141
Drug-inuced Liver Injury (DILI): 0.944 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.541 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.067 Carcinogencity: 0.047
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.006
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.