Natural Product: ENC005074

NPs Basic Information

Download MOL File
Name
12-O-deacetyl-phomoxanthone A
Molecular Formula C36H36O15
IUPAC Name*
[4-acetyloxy-5-[5-acetyloxy-1,8-dihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-1,8-dihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4a-yl]methylacetate
SMILES
CC(=O)OCC12Oc3c(-c4ccc(O)c5c4OC4(CO)C(=C(O)CC(C)C4OC(C)=O)C5=O)ccc(O)c3C(=O)C1=C(O)CC(C)C2OC(C)=O
InChI
InChI=1S/C36H36O15/c1-14-10-23(43)27-29(45)25-21(41)8-6-19(31(25)50-35(27,12-37)33(14)48-17(4)39)20-7-9-22(42)26-30(46)28-24(44)11-15(2)34(49-18(5)40)36(28,51-32(20)26)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1
InChIKey
UYIWWMWDQWLQHT-PGQKKIPJSA-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: 708.67 ALogp: 3.5
HBD: 5 HBA: 15
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 232.6 Aromatic Rings: 6
Heavy Atoms: 51 QED Weighted: 0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.273 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.896 Pgp-substrate: 0.943
Human Intestinal Absorption (HIA): 0.743 20% Bioavailability (F20%): 0.07
30% Bioavailability (F30%): 0.237

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 84.17%
Volume Distribution (VD): 0.402 Fu: 15.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.056
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.095 CYP2C9-substrate: 0.235
CYP2D6-inhibitor: 0.105 CYP2D6-substrate: 0.093
CYP3A4-inhibitor: 0.63 CYP3A4-substrate: 0.262

ADMET: Excretion

Clearance (CL): 1.064 Half-life (T1/2): 0.034

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.94
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.998 Maximum Recommended Daily Dose: 0.601
Skin Sensitization: 0.023 Carcinogencity: 0.022
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.041
*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
ENC005075 0.881 D0T5XN 0.268
ENC002978 0.816 D07IPB 0.266
ENC005073 0.750 D0Q0PR 0.266
ENC002870 0.736 D08FPM 0.264
ENC001968 0.721 D07VLY 0.258
ENC004764 0.701 D0C9XJ 0.258
ENC001973 0.663 D0N1FS 0.256
ENC001969 0.651 D01XDL 0.255
ENC005069 0.631 D01XWG 0.255
ENC002105 0.587 D0FX2Q 0.255
*Note: the compound similarity was calculated by RDKIT.