Natural Product: ENC005073

NPs Basic Information

Download MOL File
Name
Deacetylphomoxanthone C
Molecular Formula C33H32O14
IUPAC Name*
[5-[5-acetyloxy-1,8-dihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-1,8-dihydroxy-4a-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthen-4-yl]acetate
SMILES
CC(=O)OC1CCC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5c4OC4(CO)C(=C(O)CC(C)C4OC(C)=O)C5=O)c3OC21CO
InChI
InChI=1S/C33H32O14/c1-13-10-21(41)26-28(43)24-19(39)7-5-17(30(24)47-33(26,12-35)31(13)45-15(3)37)16-4-6-18(38)23-27(42)25-20(40)8-9-22(44-14(2)36)32(25,11-34)46-29(16)23/h4-7,13,22,31,34-35,38-41H,8-12H2,1-3H3/t13-,22-,31-,32-,33+/m0/s1
InChIKey
NLONWCGHYPTYCI-XCIIIWGRSA-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: 652.61 ALogp: 2.7
HBD: 6 HBA: 14
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 226.6 Aromatic Rings: 6
Heavy Atoms: 47 QED Weighted: 0.254

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.427 MDCK Permeability: 0.00000822
Pgp-inhibitor: 0.597 Pgp-substrate: 0.987
Human Intestinal Absorption (HIA): 0.697 20% Bioavailability (F20%): 0.315
30% Bioavailability (F30%): 0.143

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 86.12%
Volume Distribution (VD): 0.467 Fu: 11.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.058
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.039 CYP2C9-substrate: 0.232
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.598 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 1.17 Half-life (T1/2): 0.064

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.913
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.996 Maximum Recommended Daily Dose: 0.707
Skin Sensitization: 0.039 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.054
*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
ENC005074 0.750 D08FPM 0.286
ENC005069 0.662 D0T5XN 0.275
ENC005075 0.661 D0C9XJ 0.272
ENC002978 0.622 D07VLY 0.272
ENC005070 0.603 D01XDL 0.270
ENC002870 0.556 D01XWG 0.269
ENC001991 0.554 D02GAC 0.257
ENC001968 0.548 D0T8EH 0.252
ENC006117 0.538 D07IPB 0.249
ENC006116 0.520 D0N1FS 0.248
*Note: the compound similarity was calculated by RDKIT.