Natural Product: ENC002642

NPs Basic Information

Download MOL File
Name
chaetocochin C
Molecular Formula C33H36N6O6S4
IUPAC Name*
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-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
CN1C(=O)[C@](N(C(=O)[C@]1(CC2=CN(C3=CC=CC=C32)[C@]45C[C@]67C(=O)N([C@](C(=O)N6[C@H]4NC8=CC=CC=C58)(SS7)CO)C)SC)C)(CO)SC
InChI
InChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3/t24-,29+,30+,31+,32+,33+/m1/s1
InChIKey
DNXUJPNYOCDWFN-ZIBPZDQUSA-N
Synonyms
chaetocochin C; CHEMBL504373; 912551-39-4
CAS NA
PubChem CID 44559109
ChEMBL ID CHEMBL504373
*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: 740.9 ALogp: 2.7
HBD: 3 HBA: 11
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 240.0 Aromatic Rings: 9
Heavy Atoms: 49 QED Weighted: 0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.642 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.595 Pgp-substrate: 0.098
Human Intestinal Absorption (HIA): 0.5 20% Bioavailability (F20%): 0.097
30% Bioavailability (F30%): 0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.089 Plasma Protein Binding (PPB): 93.19%
Volume Distribution (VD): 1.655 Fu: 1.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.452
CYP2C19-inhibitor: 0.972 CYP2C19-substrate: 0.971
CYP2C9-inhibitor: 0.98 CYP2C9-substrate: 0.14
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.022
CYP3A4-inhibitor: 0.975 CYP3A4-substrate: 0.994

ADMET: Excretion

Clearance (CL): 8.294 Half-life (T1/2): 0.004

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.483
Drug-inuced Liver Injury (DILI): 0.991 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.876 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.835 Carcinogencity: 0.538
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 0.769 D0V9WF 0.262
ENC002348 0.769 D02TJS 0.225
ENC003455 0.763 D0SP3D 0.223
ENC003978 0.627 D01TSI 0.222
ENC002354 0.497 D0J5YC 0.219
ENC001500 0.436 D07VHR 0.217
ENC004848 0.432 D09NNH 0.217
ENC003530 0.424 D0V3ZA 0.216
ENC003382 0.420 D07NVU 0.215
ENC004849 0.409 D0U8UV 0.213
*Note: the compound similarity was calculated by RDKIT.