Natural Product: ENC005733

NPs Basic Information

Download MOL File
Name
paecilin L
Molecular Formula C32H30O14
IUPAC Name*
methyl5-hydroxy-6-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-6-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
SMILES
COC(=O)C1(C2OC(=O)CC2C)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)CC(C(=O)OC)(C3OC(=O)CC3C)O4)c2O)O1
InChI
InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31-,32-/m0/s1
InChIKey
OYMCWIDGOVGEEJ-PMHDQPJQSA-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: Tetracarboxylic acids and
          • Direct Parent: Tetracarboxylic acids and

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: 638.58 ALogp: 2.4
HBD: 2 HBA: 14
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 198.3 Aromatic Rings: 6
Heavy Atoms: 46 QED Weighted: 0.357

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.192 MDCK Permeability: 0.00003640
Pgp-inhibitor: 0.731 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.774 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.797

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 85.65%
Volume Distribution (VD): 0.397 Fu: 5.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.633
CYP2C19-inhibitor: 0.237 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.615 CYP2C9-substrate: 0.817
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.882 CYP3A4-substrate: 0.545

ADMET: Excretion

Clearance (CL): 16.11 Half-life (T1/2): 0.082

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.854
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.927 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.015 Carcinogencity: 0.223
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.004
*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
ENC002448 0.775 D01XWG 0.272
ENC005731 0.775 D01XDL 0.266
ENC005885 0.719 D0T5XN 0.265
ENC005734 0.698 D0C9XJ 0.261
ENC005735 0.684 D07VLY 0.261
ENC005736 0.671 D07IPB 0.251
ENC003348 0.662 D01UBX 0.250
ENC005729 0.610 D0T8EH 0.249
ENC005727 0.600 D0F7CS 0.246
ENC005103 0.595 D0Q0PR 0.225
*Note: the compound similarity was calculated by RDKIT.