Natural Product: ENC001032

NPs Basic Information

Download MOL File
Name
1-Acetyl-2-[(acetyloxy)methyl]-5-(6-amino-9h-purin-9-yl)pyrrolidine-3,4-diyl diacetate
Molecular Formula C18H22N6O7
IUPAC Name*
[1-acetyl-3,4-diacetyloxy-5-(6-aminopurin-9-yl)pyrrolidin-2-yl]methyl acetate
SMILES
CC(=O)N1C(C(C(C1N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C)COC(=O)C
InChI
InChI=1S/C18H22N6O7/c1-8(25)24-12(5-29-9(2)26)14(30-10(3)27)15(31-11(4)28)18(24)23-7-22-13-16(19)20-6-21-17(13)23/h6-7,12,14-15,18H,5H2,1-4H3,(H2,19,20,21)
InChIKey
BFPSTZZUEPACCS-UHFFFAOYSA-N
Synonyms
13144-03-1; 1-acetyl-2-[(acetyloxy)methyl]-5-(6-amino-9h-purin-9-yl)pyrrolidine-3,4-diyl diacetate; NSC107178; DTXSID30296030; NSC-107178
CAS 13144-03-1
PubChem CID 267644
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Nucleosides, nucleotides,
      • Class: Nucleoside and nucleotide
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Nucleoside and nucleotide

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: 434.4 ALogp: -1.1
HBD: 1 HBA: 11
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 169.0 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.496

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.979 MDCK Permeability: 0.00005030
Pgp-inhibitor: 0.019 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.995 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.56 Plasma Protein Binding (PPB): 15.13%
Volume Distribution (VD): 0.642 Fu: 73.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.034
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.06
CYP2D6-inhibitor: 0.374 CYP2D6-substrate: 0.026
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.152

ADMET: Excretion

Clearance (CL): 1.948 Half-life (T1/2): 0.878

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.963
Drug-inuced Liver Injury (DILI): 0.991 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.832 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.464 Carcinogencity: 0.052
Eye Corrosion: 0.004 Eye Irritation: 0.023
Respiratory Toxicity: 0.901
*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
ENC002667 0.321 D0OL7F 0.413
ENC000635 0.317 D09SIK 0.400
ENC001014 0.306 D0L2UN 0.350
ENC002259 0.271 D06ACW 0.324
ENC002198 0.252 D06IAR 0.317
ENC003484 0.241 D0NI0C 0.317
ENC005790 0.239 D01BYB 0.315
ENC001480 0.237 D0U3YU 0.306
ENC003278 0.237 D0ML1F 0.304
ENC002632 0.234 D0R3FP 0.299
*Note: the compound similarity was calculated by RDKIT.