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ID: ALA2271745
Max Phase: Preclinical
Molecular Formula: C10H16O3
Molecular Weight: 184.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)O[C@@H](C(C)(C)O)CC1
Standard InChI: InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
Standard InChI Key: ICSVRXLISHBJRU-MRVPVSSYSA-N
Associated Targets(non-human)
Thanatephorus cucumeris 609 Activities
Sclerotinia sclerotiorum 877 Activities
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Colletotrichum gloeosporioides 560 Activities
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Pseudocercospora musae 2 Activities
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Verticillium dahliae 119 Activities
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Colletotrichum lindemuthianum 22 Activities
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Phytophthora infestans 820 Activities
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Fusarium graminearum 1554 Activities
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Fusarium verticillioides 912 Activities
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Fusarium oxysporum 3998 Activities
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Alternaria alternata 757 Activities
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Alternaria mali 94 Activities
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Botrytis cinerea 4183 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: 184.24 | Molecular Weight (Monoisotopic): 184.1099 | AlogP: 1.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.63 | Np Likeness Score: 2.84 |
References
| 1. Yang Y, Jiang J, Qimei L, Yan X, Zhao J, Yuan H, Qin Z, Wang M.. (2010) The fungicidal terpenoids and essential oil from Litsea cubeba in Tibet., 15 (10): [PMID:20944522] [10.3390/molecules15107075] |
Source
Source(1):