ID: ALA2409059
Max Phase: Preclinical
Molecular Formula: C17H18O4
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)CC2
Standard InChI: InChI=1S/C17H18O4/c1-19-13-6-3-11-5-8-15(21-16(11)10-13)12-4-7-14(18)17(9-12)20-2/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3/t15-/m0/s1
Standard InChI Key: TVAVOTKWLPPGTE-HNNXBMFYSA-N
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| 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 |
| 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: 286.33 | Molecular Weight (Monoisotopic): 286.1205 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: 1.01 |
| 1. Moosophon P, Kanokmedhakul S, Kanokmedhakul K, Buayairaksa M, Noichan J, Poopasit K.. (2013) Antiplasmodial and cytotoxic flavans and diarylpropanes from the stems of Combretum griffithii., 76 (7): [PMID:23795891] [10.1021/np400266h] |
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