Natural Product: ENC004849

NPs Basic Information

Download MOL File
Name
gliocladicillin C
Molecular Formula C32H32N6O7S4
IUPAC Name*
14-ethyl-2-hydroxy-3-[2-hydroxy-14-(1-hydroxyethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-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
CCC12SSC3(C(=O)N1C)C(O)C1(C45c6ccccc6NC4N4C(=O)C6(C(C)O)SSC4(C(=O)N6C)C5O)c4ccccc4NC1N3C2=O
InChI
InChI=1S/C32H32N6O7S4/c1-5-27-23(42)37-21-28(15-10-6-8-12-17(15)33-21,19(40)31(37,48-46-27)24(43)35(27)3)29-16-11-7-9-13-18(16)34-22(29)38-26(45)30(14(2)39)36(4)25(44)32(38,20(29)41)49-47-30/h6-14,19-22,33-34,39-41H,5H2,1-4H3/t14?,19-,20-,21+,22+,27+,28+,29+,30-,31-,32-/m0/s1
InChIKey
SVPXFXKBMKASSB-UVAWYAHKSA-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: 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: 740.91 ALogp: 1.1
HBD: 5 HBA: 13
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 166.0 Aromatic Rings: 12
Heavy Atoms: 49 QED Weighted: 0.288

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.476 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0.982 Pgp-substrate: 0.133
Human Intestinal Absorption (HIA): 0.956 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.132 Plasma Protein Binding (PPB): 73.62%
Volume Distribution (VD): 0.794 Fu: 24.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.137
CYP2C19-inhibitor: 0.951 CYP2C19-substrate: 0.962
CYP2C9-inhibitor: 0.979 CYP2C9-substrate: 0.383
CYP2D6-inhibitor: 0.109 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.961 CYP3A4-substrate: 0.989

ADMET: Excretion

Clearance (CL): 4.733 Half-life (T1/2): 0.001

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.076
Drug-inuced Liver Injury (DILI): 0.959 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.999 Maximum Recommended Daily Dose: 0.597
Skin Sensitization: 0.303 Carcinogencity: 0.421
Eye Corrosion: 0.003 Eye Irritation: 0.003
Respiratory Toxicity: 0.083
*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
ENC003381 0.894 D09NNH 0.234
ENC003382 0.880 D0SP3D 0.228
ENC003490 0.864 D01TSI 0.227
ENC003176 0.784 D0V3ZA 0.222
ENC003588 0.742 D04RLY 0.218
ENC004848 0.596 D0E0RY 0.215
ENC002358 0.516 D0J5YC 0.212
ENC001500 0.512 D0K4CQ 0.211
ENC003992 0.503 D0V9WF 0.209
ENC003455 0.441 D08UMH 0.209
*Note: the compound similarity was calculated by RDKIT.