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ID: ALA552932
Max Phase: Preclinical
Molecular Formula: C17H26O2
Molecular Weight: 262.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C
Standard InChI: InChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h6,8,10,14-17H,7,9H2,1-5H3/t14-,15+,16-,17-/m1/s1
Standard InChI Key: FQGGURIZYRSKFD-YYIAUSFCSA-N
Associated Targets(non-human)
Priestia megaterium 1154 Activities
Escherichia coli 133304 Activities
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Mycotypha microspora 91 Activities
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Aspergillus ruber 23 Activities
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Microbotryum violaceum 192 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: 262.39 | Molecular Weight (Monoisotopic): 262.1933 | AlogP: 4.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 2.91 |
References
| 1. Affeld S, Kehraus S, Wägele H, König GM.. (2009) Dietary derived sesquiterpenes from Phyllodesmium lizardensis., 72 (2): [PMID:19173621] [10.1021/np800583e] |
Source
Source(1):