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ID: ALA3586269
Max Phase: Preclinical
Molecular Formula: C20H30O5
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO)O[C@@H](C3=CC(=O)OC3O)C[C@H]12
Standard InChI: InChI=1S/C20H30O5/c1-18(2)6-4-7-19(3)14(18)5-8-20(11-21)15(19)10-13(25-20)12-9-16(22)24-17(12)23/h9,13-15,17,21,23H,4-8,10-11H2,1-3H3/t13-,14-,15+,17?,19-,20-/m1/s1
Standard InChI Key: KRFXWKURJSADKH-DCNTXLOZSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 350.46 | Molecular Weight (Monoisotopic): 350.2093 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.52 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 0.78 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 3.31 |
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):