1,5-dihydroxy-6,7-dimethoxyxanthone

ID: ALA5284181

Max Phase: Preclinical

Molecular Formula: C15H12O6

Molecular Weight: 288.25

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc2c(=O)c3c(O)cccc3oc2c(O)c1OC

Standard InChI:  InChI=1S/C15H12O6/c1-19-10-6-7-12(17)11-8(16)4-3-5-9(11)21-14(7)13(18)15(10)20-2/h3-6,16,18H,1-2H3

Standard InChI Key:  HJFHTGGYJGLTDE-UHFFFAOYSA-N

Molfile:  

 
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    0.7158    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1516    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA5284181

    ---

Associated Targets(non-human)

Bacillus cereus (7522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 288.25Molecular Weight (Monoisotopic): 288.0634AlogP: 2.37#Rotatable Bonds: 2
Polar Surface Area: 89.13Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.15CX Basic pKa: CX LogP: 2.69CX LogD: 2.61
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.70Np Likeness Score: 1.37

References

1. Liu X, Shen J, Zhu K..  (2022)  Antibacterial activities of plant-derived xanthones.,  13  (2.0): [PMID:35308024] [10.1039/d1md00351h]

Source