Natural Product: ENC005728

NPs Basic Information

Download MOL File
Name
paecilin G
Molecular Formula C34H38O16
IUPAC Name*
methyl5-hydroxy-6-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-8-yl]-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-4-oxo-3H-chromene-2-carboxylate
SMILES
COC(=O)CC(C)C(O)C1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc(O)c4c3OC(C(=O)OC)(C(O)C(C)CC(=O)OC)CC4=O)c2O)O1
InChI
InChI=1S/C34H38O16/c1-15(11-23(38)45-3)29(41)33(31(43)47-5)14-21(37)26-22(49-33)10-8-17(27(26)40)18-7-9-19(35)25-20(36)13-34(32(44)48-6,50-28(18)25)30(42)16(2)12-24(39)46-4/h7-10,15-16,29-30,35,40-42H,11-14H2,1-6H3/t15-,16-,29+,30+,33-,34-/m0/s1
InChIKey
OGFFZWBRZKFONE-NHHXLWFISA-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: 702.66 ALogp: 1.6
HBD: 4 HBA: 16
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 238.7 Aromatic Rings: 4
Heavy Atoms: 50 QED Weighted: 0.194

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.434 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.37 Pgp-substrate: 0.297
Human Intestinal Absorption (HIA): 0.919 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.063 Plasma Protein Binding (PPB): 76.16%
Volume Distribution (VD): 0.471 Fu: 17.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.627
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.276
CYP2C9-inhibitor: 0.143 CYP2C9-substrate: 0.372
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.166
CYP3A4-inhibitor: 0.875 CYP3A4-substrate: 0.642

ADMET: Excretion

Clearance (CL): 10.375 Half-life (T1/2): 0.252

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.836
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.838 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.004 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.007
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
ENC005737 0.887 D0T5XN 0.255
ENC005727 0.692 D07IPB 0.242
ENC003346 0.665 D0Q0PR 0.240
ENC005729 0.650 D01UBX 0.231
ENC005732 0.620 D01XWG 0.222
ENC005735 0.620 D01XDL 0.221
ENC005730 0.613 D03KIA 0.219
ENC003347 0.604 D0C9XJ 0.218
ENC005736 0.580 D07VLY 0.218
ENC005734 0.563 D08FPM 0.218
*Note: the compound similarity was calculated by RDKIT.