Natural Product: ENC002348

NPs Basic Information

Download MOL File
Name
Dethio-tetra(methylyhio)chetomin
Molecular Formula C35H42N6O6S4
IUPAC Name*
(1R,4S,7S,9S)-4-(hydroxymethyl)-9-[3-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES
CN1C(=O)[C@](N(C(=O)[C@]1(CC2=CN(C3=CC=CC=C32)[C@]45C[C@@]6(C(=O)N([C@@](C(=O)N6[C@H]4NC7=CC=CC=C57)(CO)SC)C)SC)SC)C)(CO)SC
InChI
InChI=1S/C35H42N6O6S4/c1-37-29(46)34(19-42,50-6)38(2)27(44)32(37,48-4)16-21-17-40(25-15-11-8-12-22(21)25)31-18-33(49-5)28(45)39(3)35(20-43,51-7)30(47)41(33)26(31)36-24-14-10-9-13-23(24)31/h8-15,17,26,36,42-43H,16,18-20H2,1-7H3/t26-,31+,32+,33+,34+,35+/m1/s1
InChIKey
YDUJBQZOCBSEQA-JLYHLUBJSA-N
Synonyms
CHEMBL510163; Dethio-tetra(methylyhio)chetomin; dethio-tetra(methylthio) chetomin
CAS NA
PubChem CID 16040180
ChEMBL ID CHEMBL510163
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 771.0 ALogp: 3.6
HBD: 3 HBA: 11
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 240.0 Aromatic Rings: 7
Heavy Atoms: 51 QED Weighted: 0.296

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.536 MDCK Permeability: 0.00000836
Pgp-inhibitor: 0.811 Pgp-substrate: 0.968
Human Intestinal Absorption (HIA): 0.67 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.227 Plasma Protein Binding (PPB): 95.93%
Volume Distribution (VD): 1.705 Fu: 2.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.666
CYP2C19-inhibitor: 0.967 CYP2C19-substrate: 0.973
CYP2C9-inhibitor: 0.967 CYP2C9-substrate: 0.092
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.015
CYP3A4-inhibitor: 0.978 CYP3A4-substrate: 0.994

ADMET: Excretion

Clearance (CL): 6.668 Half-life (T1/2): 0.006

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.302
Drug-inuced Liver Injury (DILI): 0.987 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.751 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.797 Carcinogencity: 0.41
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0
*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
ENC004867 1.000 D0V9WF 0.257
ENC002642 0.769 D02TJS 0.220
ENC002354 0.605 D0SP3D 0.219
ENC003455 0.581 D01TSI 0.218
ENC003978 0.484 D0J5YC 0.214
ENC001500 0.361 D09NNH 0.213
ENC004848 0.359 D0V3ZA 0.212
ENC003382 0.355 D07VHR 0.212
ENC003176 0.354 D07NVU 0.211
ENC004849 0.346 D0U8UV 0.208
*Note: the compound similarity was calculated by RDKIT.