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ID: ALA4645172
Max Phase: Preclinical
Molecular Formula: C16H20O4
Molecular Weight: 276.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(Cc2c(C)cccc2O)C(=O)[C@@](C)(O)[C@H](O)C1
Standard InChI: InChI=1S/C16H20O4/c1-9-5-4-6-13(17)11(9)8-12-10(2)7-14(18)16(3,20)15(12)19/h4-6,14,17-18,20H,7-8H2,1-3H3/t14-,16+/m1/s1
Standard InChI Key: CBYCXFOHWXIUGV-ZBFHGGJFSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Bacillus anthracis 2936 Activities
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Bacillus cereus 7522 Activities
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Priestia megaterium 1154 Activities
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Klebsiella aerogenes 4963 Activities
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Escherichia coli 133304 Activities
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Kocuria rhizophila 337 Activities
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Micrococcus luteus 7463 Activities
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Nocardia brasiliensis 50 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhi 4293 Activities
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Salmonella enterica subsp. enterica serovar Paratyphi B 154 Activities
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Shigella dysenteriae 933 Activities
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Vibrio parahaemolyticus 473 Activities
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Candida albicans 78123 Activities
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Colletotrichum truncatum 198 Activities
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Pestalotiopsis calabae 3 Activities
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Heterosigma akashiwo 4 Activities
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Isochrysis galbana 2 Activities
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Karenia mikimotoi 2 Activities
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Tetraselmis helgolandica 2 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 276.33 | Molecular Weight (Monoisotopic): 276.1362 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 1.80 |
References
| 1. Liu YF, Zhang YH, Shao CL, Cao F, Wang CY.. (2020) Microketides A and B, Polyketides from a Gorgonian-Derived Microsphaeropsis sp. Fungus., 83 (4): [PMID:32243151] [10.1021/acs.jnatprod.0c00144] |
Source
Source(1):