Natural Product: ENC005734

NPs Basic Information

Download MOL File
Name
paecilin M
Molecular Formula C32H32O15
IUPAC Name*
4-hydroxy-4-[5-hydroxy-6-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-6-yl]-2-methoxycarbonyl-4-oxo-3H-chromen-2-yl]-3-methylbutanoicacid
SMILES
COC(=O)C1(C(O)C(C)CC(=O)O)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)CC(C(=O)OC)(C3OC(=O)CC3C)O4)c2O)O1
InChI
InChI=1S/C32H32O15/c1-13(9-21(35)36)27(40)31(29(41)43-3)11-17(33)23-19(46-31)7-5-15(25(23)38)16-6-8-20-24(26(16)39)18(34)12-32(47-20,30(42)44-4)28-14(2)10-22(37)45-28/h5-8,13-14,27-28,38-40H,9-12H2,1-4H3,(H,35,36)/t13-,14-,27+,28+,31-,32-/m0/s1
InChIKey
SOKXGWCHBMJPLI-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: 656.59 ALogp: 1.9
HBD: 4 HBA: 14
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 229.5 Aromatic Rings: 5
Heavy Atoms: 47 QED Weighted: 0.236

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.85 MDCK Permeability: 0.00000632
Pgp-inhibitor: 0.012 Pgp-substrate: 0.065
Human Intestinal Absorption (HIA): 0.933 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.94

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 84.55%
Volume Distribution (VD): 0.327 Fu: 4.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.314
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.792
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.15
CYP3A4-inhibitor: 0.374 CYP3A4-substrate: 0.313

ADMET: Excretion

Clearance (CL): 13.091 Half-life (T1/2): 0.34

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.799
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.867 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.01 Carcinogencity: 0.106
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.006
*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
ENC005735 0.904 D0T5XN 0.289
ENC005736 0.884 D01XWG 0.271
ENC005727 0.797 D07IPB 0.268
ENC005729 0.725 D0C9XJ 0.266
ENC005732 0.702 D07VLY 0.266
ENC005733 0.698 D01XDL 0.264
ENC003347 0.673 D0T8EH 0.248
ENC005885 0.669 D01UBX 0.243
ENC005737 0.631 D0N1FS 0.235
ENC003348 0.615 D0Q0PR 0.230
*Note: the compound similarity was calculated by RDKIT.