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ID: ALA4758349
Max Phase: Preclinical
Molecular Formula: C16H14O7
Molecular Weight: 318.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c3c(c(C)cc(C(=O)O)c13)[C@H](OC)OC2=O
Standard InChI: InChI=1S/C16H14O7/c1-6-4-7(14(18)19)11-9(21-2)5-8(17)12-13(11)10(6)16(22-3)23-15(12)20/h4-5,16-17H,1-3H3,(H,18,19)/t16-/m1/s1
Standard InChI Key: VBWGQALOJFJFIS-MRXNPFEDSA-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: 318.28 | Molecular Weight (Monoisotopic): 318.0740 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.29 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.34 |
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):