Natural Product: ENC003978

NPs Basic Information

Download MOL File
Name
6-Formamide-chetomin
Molecular Formula C33H32N6O7S4
IUPAC Name*
(1S,3S,11R,14S)-10-acetyl-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES
CC(=O)N1[C@H]2[C@](C[C@@]34N2C(=O)[C@@](N(C3=O)C)(SS4)CO)(C5=CC=CC=C51)N6C=C(C7=CC=CC=C76)C[C@]89C(=O)N([C@](C(=O)N8C)(SS9)CO)C
InChI
InChI=1S/C33H32N6O7S4/c1-18(42)38-23-12-8-6-10-21(23)29(15-31-26(44)36(4)33(17-41,50-48-31)28(46)39(31)24(29)38)37-14-19(20-9-5-7-11-22(20)37)13-30-25(43)35(3)32(16-40,49-47-30)27(45)34(30)2/h5-12,14,24,40-41H,13,15-17H2,1-4H3/t24-,29+,30+,31+,32+,33+/m1/s1
InChIKey
HRFTYMQNNGUHMI-ZIBPZDQUSA-N
Synonyms
6-formamide-chetomin
CAS NA
PubChem CID 139591676
ChEMBL ID NA
*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: 752.9 ALogp: 1.3
HBD: 2 HBA: 11
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 248.0 Aromatic Rings: 11
Heavy Atoms: 50 QED Weighted: 0.371

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.666 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.483 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.755 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.07 Plasma Protein Binding (PPB): 82.76%
Volume Distribution (VD): 1.121 Fu: 5.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.169
CYP2C19-inhibitor: 0.95 CYP2C19-substrate: 0.979
CYP2C9-inhibitor: 0.974 CYP2C9-substrate: 0.416
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.019
CYP3A4-inhibitor: 0.94 CYP3A4-substrate: 0.996

ADMET: Excretion

Clearance (CL): 7.388 Half-life (T1/2): 0.003

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.69
Drug-inuced Liver Injury (DILI): 0.996 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.921 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.889 Carcinogencity: 0.697
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.001
*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
ENC003455 0.807 D0V9WF 0.251
ENC002642 0.627 D0SP3D 0.231
ENC004867 0.484 D0E3OF 0.229
ENC002348 0.484 D01TSI 0.224
ENC002354 0.444 D02TJS 0.221
ENC001500 0.399 D0U3EC 0.220
ENC004848 0.396 D09NNH 0.219
ENC003382 0.392 D0V3ZA 0.219
ENC004849 0.382 D0N6RF 0.218
ENC003176 0.362 D07NVU 0.218
*Note: the compound similarity was calculated by RDKIT.