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ID: ALA3586266
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CC(=O)O)C(=O)C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
Standard InChI: InChI=1S/C20H30O3/c1-13-7-8-17-19(3,4)9-6-10-20(17,5)15(13)12-16(21)14(2)11-18(22)23/h15,17H,1-2,6-12H2,3-5H3,(H,22,23)/t15-,17-,20+/m0/s1
Standard InChI Key: PWXUPSXCSMQJEY-RIFZZMRRSA-N
Associated Targets(Human)
MRC5 9203 Activities
HCT-116 91556 Activities
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Associated Targets(non-human)
Bacillus cereus 7522 Activities
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Bacillus spizizenii 1898 Activities
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Corynebacterium striatum 66 Activities
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Enterococcus avium 81 Activities
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Enterococcus casseliflavus 94 Activities
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Enterococcus durans 113 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus gallinarum 172 Activities
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Enterococcus hirae 484 Activities
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Listeria innocua 140 Activities
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Listeria monocytogenes 2626 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus haemolyticus 1695 Activities
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Staphylococcus intermedius 187 Activities
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Staphylococcus lugdunensis 349 Activities
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Staphylococcus saprophyticus 562 Activities
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Mammaliicoccus sciuri 248 Activities
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Streptococcus agalactiae 1777 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
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Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.41 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 1.63 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 2.71 |
References
| 1. Corlay N, Lecsö-Bornet M, Leborgne E, Blanchard F, Cachet X, Bignon J, Roussi F, Butel MJ, Awang K, Litaudon M.. (2015) Antibacterial Labdane Diterpenoids from Vitex vestita., 78 (6): [PMID:26034885] [10.1021/acs.jnatprod.5b00206] |
Source
Source(1):