| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MACROLACTIN O
ID: ALA399664
Max Phase: Preclinical
Molecular Formula: C30H44O10
Molecular Weight: 564.67
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Macrolactin O
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
Standard InChI: InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,9-12,16,18,21,23-25,27-31,33,35-37H,3,7-8,13-15,17,19-20H2,1H3/b4-2+,9-5-,11-6+,16-10+,18-12-/t21-,23+,24-,25+,27+,28-,29+,30+/m1/s1
Standard InChI Key: WPGAONUYAGVAII-PMZILUDRSA-N
Associated Targets(non-human)
Peptide deformylase 54 Activities
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 564.67 | Molecular Weight (Monoisotopic): 564.2934 | AlogP: 1.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 162.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: 2.37 |
References
| 1. Zheng CJ, Lee S, Lee CH, Kim WG.. (2007) Macrolactins O-R, glycosylated 24-membered lactones from Bacillus sp. AH159-1., 70 (10): [PMID:17887720] [10.1021/np0701327] |
Source
Source(1):