NPs Basic Information

Name
Meleagrin G
Molecular Formula C30H32N6O9
IUPAC Name*
4-(1-carboxyethylamino)-3-[4-[[11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-12,16-dioxo-2,13,15-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraen-14-ylidene]methyl]imidazol-1-yl]-4-oxobutanoicacid
SMILES
C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cn(C(CC(=O)O)C(=O)NC(C)C(=O)O)cn4)C(=O)NC31N(OC)c1ccccc12
InChI
InChI=1S/C30H32N6O9/c1-6-28(3,4)29-13-22(37)26(42)35-21(25(41)33-30(29,35)36(45-5)19-10-8-7-9-18(19)29)11-17-14-34(15-31-17)20(12-23(38)39)24(40)32-16(2)27(43)44/h6-11,13-16,20,37H,1,12H2,2-5H3,(H,32,40)(H,33,41)(H,38,39)(H,43,44)/b21-11+/t16-,20-,29-,30-/m0/s1
InChIKey
NBWMXBPXYCNZOP-SJBAXZNZSA-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: Pyridoindoles
          • Direct Parent: Pyridoindolones

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: 620.62 ALogp: 1.4
HBD: 5 HBA: 10
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 203.6 Aromatic Rings: 5
Heavy Atoms: 45 QED Weighted: 0.192

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.083 MDCK Permeability: 0.00000840
Pgp-inhibitor: 0 Pgp-substrate: 0.511
Human Intestinal Absorption (HIA): 0.95 20% Bioavailability (F20%): 0.982
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.043 Plasma Protein Binding (PPB): 52.78%
Volume Distribution (VD): 0.133 Fu: 48.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.17
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.979
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.092
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.901

ADMET: Excretion

Clearance (CL): 2.172 Half-life (T1/2): 0.453

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.085
Drug-inuced Liver Injury (DILI): 0.994 AMES Toxicity: 0.072
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.566 Carcinogencity: 0.538
Eye Corrosion: 0.005 Eye Irritation: 0.022
Respiratory Toxicity: 0.837
*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
ENC004496 0.900 D04ZAH 0.243
ENC004495 0.900 D0R5OS 0.235
ENC004492 0.611 D0O5LU 0.235
ENC002908 0.507 D00HDU 0.233
ENC004497 0.506 D02TBI 0.231
ENC004493 0.435 D01MGA 0.230
ENC004263 0.333 D02NEH 0.230
ENC004262 0.327 D0PA2N 0.228
ENC005251 0.293 D01KKQ 0.228
ENC003221 0.292 D08GHB 0.228
*Note: the compound similarity was calculated by RDKIT.