ID: ALA2268503
Max Phase: Preclinical
Molecular Formula: C15H18O4
Molecular Weight: 262.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O)C(=C)[C@@]12O
Standard InChI: InChI=1S/C15H18O4/c1-7-4-5-10-8(2)14(17)19-13(10)15(18)9(3)12(16)6-11(7)15/h10-13,16,18H,1-6H2/t10-,11-,12+,13-,15+/m0/s1
Standard InChI Key: HMESILYTXGPCSC-DKBOKBLXSA-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: 262.30 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 1.10 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: 3.42 |
| 1. Macías FA, Galindo JC, Castellano D, Velasco RF.. (2000) Sesquiterpene lactones with potential use as natural herbicide models. 2. guaianolides., 48 (11): [PMID:11087474] [10.1021/jf0005364] |
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