Natural Product: ENC002682

NPs Basic Information

Download MOL File
Name
Cytoglobosin G
Molecular Formula C32H40N2O5
IUPAC Name*
(1R,5S,6R,7E,9S,11E,13R,14S,16S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,20-dione
SMILES
C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
InChI
InChI=1S/C32H40N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,29+,30+,32+/m0/s1
InChIKey
XVRIIIGIWIPYAY-JFRRKLIBSA-N
Synonyms
Cytoglobosin G; CHEBI:68765; Q27137168; (3S,3aR,4S,6S,6aR,7E,10S,11E,13R,14S,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-3,3a,4,5,6,6a,9,10,13,14,15,16-dodecahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
CAS NA
PubChem CID 46209922
ChEMBL ID CHEMBL1098276
*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: 532.7 ALogp: 2.6
HBD: 5 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 123.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.291

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.354 MDCK Permeability: 0.00000488
Pgp-inhibitor: 0.012 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.519 20% Bioavailability (F20%): 0.386
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.334 Plasma Protein Binding (PPB): 87.46%
Volume Distribution (VD): 0.833 Fu: 5.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.043 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.169 CYP2C19-substrate: 0.619
CYP2C9-inhibitor: 0.127 CYP2C9-substrate: 0.804
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.272
CYP3A4-inhibitor: 0.865 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 6.847 Half-life (T1/2): 0.263

ADMET: Toxicity

hERG Blockers: 0.119 Human Hepatotoxicity (H-HT): 0.659
Drug-inuced Liver Injury (DILI): 0.073 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.944 Maximum Recommended Daily Dose: 0.982
Skin Sensitization: 0.213 Carcinogencity: 0.055
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.978
*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
ENC002681 0.815 D02DMQ 0.265
ENC004447 0.815 D0SP3D 0.249
ENC002953 0.800 D09NNH 0.249
ENC005215 0.783 D0V3ZA 0.249
ENC002442 0.742 D01TSI 0.249
ENC002440 0.728 D0W7WC 0.240
ENC002678 0.674 D05EJG 0.240
ENC004470 0.644 D00YLW 0.236
ENC003586 0.644 D0K0KH 0.234
ENC002955 0.636 D09ZIO 0.230
*Note: the compound similarity was calculated by RDKIT.