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ID: ALA4172920
Max Phase: Preclinical
Molecular Formula: C22H24O9
Molecular Weight: 432.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O
Standard InChI: InChI=1S/C22H24O9/c1-9-10(2)18(14(24)6-13(9)23)20(26)30-8-22(28)12(4)17-11(3)16(29-5)7-15(25)19(17)21(27)31-22/h6-7,12,23-25,28H,8H2,1-5H3/t12-,22-/m0/s1
Standard InChI Key: REUACJUQRKZNRP-YTEVENLXSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 Activities
Saccharomyces cerevisiae 19171 Activities
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Bacillus spizizenii 1898 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 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: 432.43 | Molecular Weight (Monoisotopic): 432.1420 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.50 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 1.37 |
References
| 1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P.. (2018) Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus., 81 (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816] |
Source
Source(1):