ID: ALA3334713
Chembl Id: CHEMBL3334713
PubChem CID: 118713990
Max Phase: Preclinical
Molecular Formula: C18H22O5
Molecular Weight: 318.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCCC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h6,8,10-12,20-21H,2-5,7,9H2,1H3/b8-6+/t12-/m0/s1
Standard InChI Key: FCVMXXBIKQRBBD-WMADIVHISA-N
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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: 318.37 | Molecular Weight (Monoisotopic): 318.1467 | AlogP: 3.28 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: 4.65 | CX LogD: 4.62 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 2.12 |
| 1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH.. (2014) Greensporones: resorcylic acid lactones from an aquatic Halenospora sp., 77 (9): [PMID:25093280] [10.1021/np500497r] |
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