The store will not work correctly when cookies are disabled.
1,5-dihydroxy-6,7-dimethoxyxanthone
ID: ALA5284181
Max Phase: Preclinical
Molecular Formula: C15H12O6
Molecular Weight: 288.25
Associated Items:
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:
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
0.7164 -1.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
1.4372 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 -0.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
-1.4327 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 1.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 0
4 3 2 0
4 5 1 0
6 5 2 0
2 7 2 0
7 6 1 0
8 7 1 0
9 8 1 0
10 6 1 0
11 10 1 0
4 12 1 0
13 12 1 0
14 13 2 0
14 15 1 0
16 15 2 0
17 16 1 0
18 17 2 0
13 18 1 0
19 18 1 0
14 20 1 0
3 20 1 0
12 21 2 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 288.25 | Molecular Weight (Monoisotopic): 288.0634 | AlogP: 2.37 | #Rotatable Bonds: 2 |
Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.15 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.61 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np 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] |