Natural Product: ENC002005

NPs Basic Information

Download MOL File
Name
Purpactin A
Molecular Formula C23H26O7
IUPAC Name*
[(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)OC(=O)C)OC)C(=O)OC2
InChI
InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1
InChIKey
NUYFKDBCHFKOBT-IBGZPJMESA-N
Synonyms
Purpactin A; AS-186b; 1'-O-acetylpenicillide; CHEMBL116226; CHEBI:65444; (1S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-dibenzo[b,g][1,5]dioxocin-3-yl)-3-methylbutyl acetate; FO-608A; ZINC6070257; BDBM50281511; Q27133890; [(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate; Acetic acid (S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-6,12-dioxa-dibenzo[a,d]cycloocten-3-yl)-3-methyl-butyl ester
CAS 133806-59-4
PubChem CID 10341722
ChEMBL ID CHEMBL116226
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

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: 414.4 ALogp: 4.3
HBD: 1 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 91.3 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.869 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.412 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.159 Plasma Protein Binding (PPB): 97.86%
Volume Distribution (VD): 0.693 Fu: 6.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.559 CYP1A2-substrate: 0.553
CYP2C19-inhibitor: 0.934 CYP2C19-substrate: 0.46
CYP2C9-inhibitor: 0.871 CYP2C9-substrate: 0.915
CYP2D6-inhibitor: 0.413 CYP2D6-substrate: 0.486
CYP3A4-inhibitor: 0.482 CYP3A4-substrate: 0.569

ADMET: Excretion

Clearance (CL): 7.642 Half-life (T1/2): 0.429

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.659 AMES Toxicity: 0.517
Rat Oral Acute Toxicity: 0.836 Maximum Recommended Daily Dose: 0.937
Skin Sensitization: 0.345 Carcinogencity: 0.873
Eye Corrosion: 0.003 Eye Irritation: 0.763
Respiratory Toxicity: 0.666
*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
ENC003674 0.822 D09DHY 0.296
ENC001921 0.773 D0L1JW 0.286
ENC000877 0.773 D04TDQ 0.275
ENC004018 0.714 D0F7CS 0.271
ENC004016 0.677 D06GCK 0.269
ENC006148 0.663 D02LZB 0.266
ENC002739 0.663 D0O6KE 0.264
ENC002740 0.663 D06GIP 0.261
ENC004017 0.625 D04FBR 0.261
ENC001927 0.590 D04UTT 0.260
*Note: the compound similarity was calculated by RDKIT.