Natural Product: ENC004496

NPs Basic Information

Download MOL File
Name
Isomethylmeleagrin G
Molecular Formula C31H34N6O9
IUPAC Name*
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-[(1-methoxy-1-oxopropan-2-yl)amino]-4-oxobutanoicacid
SMILES
C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cn(C(CC(=O)O)C(=O)NC(C)C(=O)OC)cn4)C(=O)NC31N(OC)c1ccccc12
InChI
InChI=1S/C31H34N6O9/c1-7-29(3,4)30-14-23(38)27(43)36-22(26(42)34-31(30,36)37(46-6)20-11-9-8-10-19(20)30)12-18-15-35(16-32-18)21(13-24(39)40)25(41)33-17(2)28(44)45-5/h7-12,14-17,21,38H,1,13H2,2-6H3,(H,33,41)(H,34,42)(H,39,40)/b22-12-/t17-,21-,30-,31-/m0/s1
InChIKey
BVMHSPRCXOGNDX-VAFSWQGLSA-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: 634.65 ALogp: 1.5
HBD: 4 HBA: 11
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 192.6 Aromatic Rings: 5
Heavy Atoms: 46 QED Weighted: 0.17

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.757 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.013 Pgp-substrate: 0.417
Human Intestinal Absorption (HIA): 0.96 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.047 Plasma Protein Binding (PPB): 41.41%
Volume Distribution (VD): 0.154 Fu: 64.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.305
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.175 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.094
CYP3A4-inhibitor: 0.781 CYP3A4-substrate: 0.949

ADMET: Excretion

Clearance (CL): 5.33 Half-life (T1/2): 0.318

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.988 AMES Toxicity: 0.228
Rat Oral Acute Toxicity: 0.129 Maximum Recommended Daily Dose: 0.041
Skin Sensitization: 0.549 Carcinogencity: 0.497
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.825
*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
ENC004495 1.000 D00HDU 0.250
ENC004494 0.900 D04ZAH 0.239
ENC004492 0.597 D04KAQ 0.234
ENC002908 0.517 D0R5OS 0.231
ENC004497 0.497 D07IQS 0.227
ENC004493 0.427 D01MGA 0.226
ENC004262 0.346 D02NEH 0.226
ENC004263 0.311 D0D4YZ 0.225
ENC005251 0.287 D0PA2N 0.224
ENC003221 0.287 D09ZXR 0.223
*Note: the compound similarity was calculated by RDKIT.