Natural Product: ENC005727

NPs Basic Information

Download MOL File
Name
paecilin F
Molecular Formula C33H34O15
IUPAC Name*
methyl5-hydroxy-6-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-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)(C3OC(=O)CC3C)CC4=O)c2O)O1
InChI
InChI=1S/C33H34O15/c1-14(10-22(37)43-3)28(40)32(30(41)44-4)12-20(36)25-21(47-32)9-7-16(26(25)39)17-6-8-18(34)24-19(35)13-33(31(42)45-5,48-27(17)24)29-15(2)11-23(38)46-29/h6-9,14-15,28-29,34,39-40H,10-13H2,1-5H3/t14-,15-,28+,29+,32-,33-/m0/s1
InChIKey
SAFOXXOSNQBKTL-MMJMNZOWSA-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: 670.62 ALogp: 2.0
HBD: 3 HBA: 15
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 218.5 Aromatic Rings: 5
Heavy Atoms: 48 QED Weighted: 0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.271 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.558 Pgp-substrate: 0.04
Human Intestinal Absorption (HIA): 0.88 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 79.64%
Volume Distribution (VD): 0.42 Fu: 11.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.636
CYP2C19-inhibitor: 0.077 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.37 CYP2C9-substrate: 0.542
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.899 CYP3A4-substrate: 0.58

ADMET: Excretion

Clearance (CL): 13.324 Half-life (T1/2): 0.145

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.85
Drug-inuced Liver Injury (DILI): 0.971 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.909 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.008 Carcinogencity: 0.077
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.005
*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
ENC005729 0.884 D0T5XN 0.272
ENC005732 0.884 D07IPB 0.264
ENC005735 0.884 D01UBX 0.257
ENC005736 0.814 D01XWG 0.253
ENC005734 0.797 D0Q0PR 0.251
ENC003346 0.738 D0C9XJ 0.249
ENC005728 0.692 D07VLY 0.249
ENC003347 0.671 D01XDL 0.246
ENC005730 0.660 D0T8EH 0.238
ENC003348 0.645 D08LTU 0.226
*Note: the compound similarity was calculated by RDKIT.