Natural Product: ENC005731

NPs Basic Information

Download MOL File
Name
paecilin J
Molecular Formula C32H30O14
IUPAC Name*
methyl5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
SMILES
COC(=O)C1(C2OC(=O)CC2C)CC(=O)c2c(O)ccc(-c3ccc(O)c4c3OC(C(=O)OC)(C3OC(=O)CC3C)CC4=O)c2O1
InChI
InChI=1S/C32H30O14/c1-13-9-21(37)43-27(13)31(29(39)41-3)11-19(35)23-17(33)7-5-15(25(23)45-31)16-6-8-18(34)24-20(36)12-32(30(40)42-4,46-26(16)24)28-14(2)10-22(38)44-28/h5-8,13-14,27-28,33-34H,9-12H2,1-4H3/t13-,14-,27+,28+,31-,32-/m0/s1
InChIKey
UJORNCQXCUJGMA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Biphenols
          • Direct Parent: Biphenols

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: -5.153 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0.742 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.712 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.756

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.025 Plasma Protein Binding (PPB): 84.78%
Volume Distribution (VD): 0.344 Fu: 7.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.737
CYP2C19-inhibitor: 0.3 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.747 CYP2C9-substrate: 0.726
CYP2D6-inhibitor: 0.067 CYP2D6-substrate: 0.179
CYP3A4-inhibitor: 0.891 CYP3A4-substrate: 0.477

ADMET: Excretion

Clearance (CL): 15.865 Half-life (T1/2): 0.066

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.794
Drug-inuced Liver Injury (DILI): 0.971 AMES Toxicity: 0.055
Rat Oral Acute Toxicity: 0.94 Maximum Recommended Daily Dose: 0.1
Skin Sensitization: 0.016 Carcinogencity: 0.148
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 1.000 D01XWG 0.258
ENC005733 0.775 D01UBX 0.256
ENC005732 0.684 D0T5XN 0.252
ENC003348 0.641 D01XDL 0.251
ENC005727 0.610 D07VLY 0.247
ENC005729 0.600 D0C9XJ 0.247
ENC005885 0.569 D07IPB 0.239
ENC005734 0.543 D0T8EH 0.236
ENC005735 0.533 D08LTU 0.231
ENC005069 0.528 D0Q0PR 0.231
*Note: the compound similarity was calculated by RDKIT.