ID: ALA2409054
Max Phase: Preclinical
Molecular Formula: C18H20O5
Molecular Weight: 316.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc([C@@H]2CCc3cc(OC)c(OC)cc3O2)ccc1O
Standard InChI: InChI=1S/C18H20O5/c1-20-16-8-11(4-6-13(16)19)14-7-5-12-9-17(21-2)18(22-3)10-15(12)23-14/h4,6,8-10,14,19H,5,7H2,1-3H3/t14-/m0/s1
Standard InChI Key: JLLHPTPUDAXLAG-AWEZNQCLSA-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: 316.35 | Molecular Weight (Monoisotopic): 316.1311 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: 1.02 |
| 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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