Natural Product: ENC005069

NPs Basic Information

Download MOL File
Name
Diaporxanthone E
Molecular Formula C32H32O13
IUPAC Name*
[1,8-dihydroxy-5-[5-hydroxy-2-(hydroxymethyl)-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4-yl]acetate
SMILES
CC(=O)OC1C(C)CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5c4OC(CO)(C4OC(=O)CC4C)CC5=O)c3OC21CO
InChI
InChI=1S/C32H32O13/c1-13-8-20(38)25-26(41)24-19(37)7-5-17(28(24)45-32(25,12-34)30(13)42-15(3)35)16-4-6-18(36)23-21(39)10-31(11-33,44-27(16)23)29-14(2)9-22(40)43-29/h4-7,13-14,29-30,33-34,36-38H,8-12H2,1-3H3/t13-,14-,29-,30-,31+,32+/m0/s1
InChIKey
GSJLYKVVYVYMCE-ZEMRXHHBSA-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: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 624.6 ALogp: 2.5
HBD: 5 HBA: 13
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 206.3 Aromatic Rings: 6
Heavy Atoms: 45 QED Weighted: 0.303

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.383 MDCK Permeability: 0.00000540
Pgp-inhibitor: 0.709 Pgp-substrate: 0.427
Human Intestinal Absorption (HIA): 0.656 20% Bioavailability (F20%): 0.041
30% Bioavailability (F30%): 0.142

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 88.57%
Volume Distribution (VD): 0.413 Fu: 6.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.083
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.109 CYP2C9-substrate: 0.471
CYP2D6-inhibitor: 0.076 CYP2D6-substrate: 0.13
CYP3A4-inhibitor: 0.792 CYP3A4-substrate: 0.251

ADMET: Excretion

Clearance (CL): 6.615 Half-life (T1/2): 0.084

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.762
Drug-inuced Liver Injury (DILI): 0.967 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.991 Maximum Recommended Daily Dose: 0.293
Skin Sensitization: 0.036 Carcinogencity: 0.047
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.024
*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
ENC003646 0.693 D01XDL 0.285
ENC005073 0.662 D07VLY 0.279
ENC005074 0.631 D0C9XJ 0.279
ENC002978 0.572 D01XWG 0.277
ENC005070 0.561 D0T5XN 0.269
ENC005075 0.555 D08FPM 0.265
ENC005731 0.528 D02GAC 0.257
ENC002448 0.528 D0AZ8C 0.256
ENC002870 0.517 D0FX2Q 0.255
ENC003348 0.512 D01UBX 0.253
*Note: the compound similarity was calculated by RDKIT.