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ZAPOTIN
ID: ALA375582
Max Phase: Preclinical
Molecular Formula: C19H18O6
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5,6,2',6'-Tetramethoxyflavone
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cccc(OC)c1-c1cc(=O)c2c(OC)c(OC)ccc2o1
Standard InChI: InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3
Standard InChI Key: PBQMALAAFQMDSP-UHFFFAOYSA-N
Associated Targets(Human)
Ornithine decarboxylase 70 Activities
HL-60 67320 Activities
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 342.35 | Molecular Weight (Monoisotopic): 342.1103 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: 0.80 |
References
| 1. Maiti A, Cuendet M, Kondratyuk T, Croy VL, Pezzuto JM, Cushman M.. (2007) Synthesis and cancer chemopreventive activity of zapotin, a natural product from Casimiroa edulis., 50 (2): [PMID:17228877] [10.1021/jm060915+] |
Source
Source(1):