Natural Product: ENC002680

NPs Basic Information

Download MOL File
Name
Cytoglobosin E
Molecular Formula C32H36N2O5
IUPAC Name*
(1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone
SMILES
C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)CO
InChI
InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/m0/s1
InChIKey
HBNDUJJOOQPFON-VTIMCAMGSA-N
Synonyms
Cytoglobosin E; CHEBI:68763; CHEMBL1097909; Q27137166; (3S,3aR,4S,6aS,7E,10S,11E,17aS)-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-3,3a,4,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone
CAS NA
PubChem CID 46209920
ChEMBL ID CHEMBL1097909
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 528.6 ALogp: 3.1
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 116.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.305

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.911 MDCK Permeability: 0.00001100
Pgp-inhibitor: 0.136 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.085 20% Bioavailability (F20%): 0.538
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.795 Plasma Protein Binding (PPB): 97.23%
Volume Distribution (VD): 0.464 Fu: 2.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.15 CYP1A2-substrate: 0.192
CYP2C19-inhibitor: 0.516 CYP2C19-substrate: 0.277
CYP2C9-inhibitor: 0.545 CYP2C9-substrate: 0.243
CYP2D6-inhibitor: 0.254 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.955 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 7.062 Half-life (T1/2): 0.347

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.505
Rat Oral Acute Toxicity: 0.908 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.423 Carcinogencity: 0.754
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.985
*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
ENC002442 0.779 D02DMQ 0.272
ENC003245 0.720 D09ZIO 0.264
ENC003856 0.718 D01TSI 0.261
ENC004465 0.717 D0V3ZA 0.254
ENC002441 0.709 D09NNH 0.254
ENC005215 0.654 D0SP3D 0.254
ENC004447 0.632 D02XIY 0.247
ENC002681 0.632 D0W7WC 0.247
ENC002151 0.602 D0BV3J 0.246
ENC003586 0.591 D0X9PF 0.238
*Note: the compound similarity was calculated by RDKIT.