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ID: ALA3586263
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)C1=CC(=O)OC1O
Standard InChI: InChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15(21)13-10-17(22)24-18(13)23/h10,14-16,18,21,23H,1,5-9,11H2,2-4H3/t14-,15-,16-,18?,20+/m0/s1
Standard InChI Key: HYOANESYDNMXHG-QHZHISOMSA-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: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 3.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.58 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 1.68 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 3.50 |
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):