Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA330436
Max Phase: Preclinical
Molecular Formula: C16H10O6
Molecular Weight: 298.25
Molecule Type: Small molecule
Associated Items:
ID: ALA330436
Max Phase: Preclinical
Molecular Formula: C16H10O6
Molecular Weight: 298.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2oc3c4ccc(O)cc4oc(=O)c3c2cc1O
Standard InChI: InChI=1S/C16H10O6/c1-20-13-6-12-9(5-10(13)18)14-15(21-12)8-3-2-7(17)4-11(8)22-16(14)19/h2-6,17-18H,1H3
Standard InChI Key: ATSGDNORCPKOGR-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 298.25 | Molecular Weight (Monoisotopic): 298.0477 | AlogP: 3.11 | #Rotatable Bonds: 1 |
Polar Surface Area: 93.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 1.77 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 1.33 |
1. da Silva AJM, Melo PA, Silva NM, Brito FV, Buarque CD, de Souza DV, Rodrigues VP, Poças ES, Noël F, Albuquerque EX, Costa PR.. (2001) Synthesis and preliminary pharmacological evaluation of coumestans with different patterns of oxygenation., 11 (3): [PMID:11212092] [10.1016/s0960-894x(00)00621-1] |
Source(1):