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ID: ALA4775987
Max Phase: Preclinical
Molecular Formula: C15H14O7
Molecular Weight: 306.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)O)c(C2=COC(C(=O)O)=C[C@H]2C)c1
Standard InChI: InChI=1S/C15H14O7/c1-7-3-12(14(17)18)22-6-10(7)9-4-8(21-2)5-11(16)13(9)15(19)20/h3-7,16H,1-2H3,(H,17,18)(H,19,20)/t7-/m1/s1
Standard InChI Key: BLBVLBOSKQWCMZ-SSDOTTSWSA-N
Associated Targets(non-human)
Pseudomonas aeruginosa (123386 Activities)
Bacillus licheniformis (140 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterobacter hormaechei (21 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 306.27 | Molecular Weight (Monoisotopic): 306.0740 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.36 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: -4.86 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: 1.18 |
References
| 1. Orfali R,Perveen S,Al-Taweel A,Ahmed AF,Majrashi N,Alluhay K,Khan A,Luciano P,Taglialatela-Scafati O. (2020) Penipyranicins A-C: Antibacterial Methylpyran Polyketides from a Hydrothermal Spring Sediment Penicillium sp., 83 (12): [PMID:33296194] [10.1021/acs.jnatprod.0c00741] |
Source
Source(1):