Natural Product: ENC005479

NPs Basic Information

Download MOL File
Name
spiro [5H,10H-dipyrrolo[1,2-a:1′,2′-d]pyrazine-2(3H),2′-[2H]indole]-3′,5,10(1′H)-trione
Molecular Formula C22H25N3O6
IUPAC Name*
3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione
SMILES
COc1ccc2c(c1)NC1(C2=O)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2(O)C1O
InChI
InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3/t15?,16-,19-,21+,22+/m0/s1
InChIKey
XPLQKNTVQRYSHU-ZUKNYGIXSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 427.46 ALogp: 0.3
HBD: 3 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 119.4 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.594

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.314 MDCK Permeability: 0.00000510
Pgp-inhibitor: 0.465 Pgp-substrate: 0.838
Human Intestinal Absorption (HIA): 0.794 20% Bioavailability (F20%): 0.891
30% Bioavailability (F30%): 0.864

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.212 Plasma Protein Binding (PPB): 84.68%
Volume Distribution (VD): 1.205 Fu: 15.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.127
CYP2C19-inhibitor: 0.133 CYP2C19-substrate: 0.818
CYP2C9-inhibitor: 0.133 CYP2C9-substrate: 0.539
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.133
CYP3A4-inhibitor: 0.197 CYP3A4-substrate: 0.929

ADMET: Excretion

Clearance (CL): 4.289 Half-life (T1/2): 0.138

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.731
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.374 Maximum Recommended Daily Dose: 0.444
Skin Sensitization: 0.155 Carcinogencity: 0.054
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.117
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.