Natural Product: ENC005075

NPs Basic Information

Download MOL File
Name
Phonmxanthone A
Molecular Formula C38H38O16
IUPAC Name*
[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,8-dihydroxy-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(COC(C)=O)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/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m0/s1
InChIKey
OHHXJWHRQGZQJM-CMDKCIDSSA-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: 750.71 ALogp: 4.1
HBD: 4 HBA: 16
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 238.7 Aromatic Rings: 6
Heavy Atoms: 54 QED Weighted: 0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.246 MDCK Permeability: 0.00004790
Pgp-inhibitor: 0.961 Pgp-substrate: 0.808
Human Intestinal Absorption (HIA): 0.871 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.459

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 80.30%
Volume Distribution (VD): 0.378 Fu: 21.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.041
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.172 CYP2C9-substrate: 0.189
CYP2D6-inhibitor: 0.212 CYP2D6-substrate: 0.078
CYP3A4-inhibitor: 0.634 CYP3A4-substrate: 0.274

ADMET: Excretion

Clearance (CL): 1.153 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.948
Drug-inuced Liver Injury (DILI): 0.965 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.998 Maximum Recommended Daily Dose: 0.637
Skin Sensitization: 0.017 Carcinogencity: 0.022
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.032
*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 0.881 D0Q0PR 0.262
ENC001968 0.825 D07IPB 0.257
ENC004764 0.802 D01UBX 0.250
ENC001969 0.749 D08FPM 0.248
ENC002978 0.721 D0T5XN 0.247
ENC002105 0.678 D0FX2Q 0.246
ENC005073 0.661 D01XWG 0.245
ENC002870 0.651 D01XDL 0.245
ENC001973 0.587 D0N1FS 0.244
ENC005069 0.555 D0OL7F 0.241
*Note: the compound similarity was calculated by RDKIT.