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TREMETONE
ID: ALA463974
Max Phase: Preclinical
Molecular Formula: C13H14O2
Molecular Weight: 202.25
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Tremetone
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@H]1Cc2cc(C(C)=O)ccc2O1
Standard InChI: InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
Standard InChI Key: UVYUUQGGBNKRFU-CYBMUJFWSA-N
Associated Targets(Human)
HT-1080 3966 Activities
Associated Targets(non-human)
Spinacia oleracea 250 Activities
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Trifolium pratense 73 Activities
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Physalis ixocarpa 96 Activities
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Lactuca sativa 1092 Activities
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Lolium multiflorum 260 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: 202.25 | Molecular Weight (Monoisotopic): 202.0994 | AlogP: 2.77 | #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: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: 0.74 |
References
| 1. Banskota AH, Tezuka Y, Prasain JK, Matsushige K, Saiki I, Kadota S.. (1998) Chemical constituents of Brazilian propolis and their cytotoxic activities., 61 (7): [PMID:9677271] [10.1021/np980028c] |
| 2. Céspedes CL, Uchoa A, Salazar JR, Perich F, Pardo F.. (2002) Plant growth inhibitory activity of p-hydroxyacetophenones and tremetones from Chilean endemic Baccharis species and some analogous: a comparative study., 50 (8): [PMID:11929285] [10.1021/jf011108g] |
Source
Source(1):