Natural Product: ENC002523

NPs Basic Information

Download MOL File
Name
1,8-Dihydroxy-3-methoxy-6-methylxanthone
Molecular Formula C15H12O5
IUPAC Name*
1,8-dihydroxy-3-methoxy-6-methylxanthen-9-one
SMILES
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
InChI
InChI=1S/C15H12O5/c1-7-3-9(16)13-11(4-7)20-12-6-8(19-2)5-10(17)14(12)15(13)18/h3-6,16-17H,1-2H3
InChIKey
QQWCJIAJCYGAIK-UHFFFAOYSA-N
Synonyms
1,8-dihydroxy-3-methoxy-6-methylxanthone; 1,8-dihydroxy-3-methoxy-6-methyl-9H-xanthen-9-one; CHEBI:68287; DTXSID101234603; 1,8-dihydroxy-3-methoxy-6-methylxanthen-9-one; 1,8-Dihydroxy-3-methoxy-6-methyl-9H-xanthene-9-one; Q27136781; 1043624-67-4
CAS 1043624-67-4
PubChem CID 25034673
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 272.25 ALogp: 3.1
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.91 MDCK Permeability: 0.00000891
Pgp-inhibitor: 0.004 Pgp-substrate: 0.945
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.864

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 92.06%
Volume Distribution (VD): 0.696 Fu: 8.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.978 CYP1A2-substrate: 0.946
CYP2C19-inhibitor: 0.516 CYP2C19-substrate: 0.088
CYP2C9-inhibitor: 0.721 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.745 CYP2D6-substrate: 0.868
CYP3A4-inhibitor: 0.271 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 3.411 Half-life (T1/2): 0.568

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.923 AMES Toxicity: 0.553
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.863
Skin Sensitization: 0.881 Carcinogencity: 0.032
Eye Corrosion: 0.429 Eye Irritation: 0.98
Respiratory Toxicity: 0.393
*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
ENC001750 0.774 D0K8KX 0.386
ENC003136 0.710 D04AIT 0.378
ENC002462 0.667 D06GCK 0.363
ENC005647 0.647 D07MGA 0.318
ENC001749 0.620 D0G4KG 0.271
ENC001653 0.594 D0FA2O 0.259
ENC004846 0.594 D0G5UB 0.250
ENC005808 0.594 D0S5CH 0.250
ENC005191 0.594 D0AZ8C 0.244
ENC006013 0.592 D04UTT 0.243
*Note: the compound similarity was calculated by RDKIT.