| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983171
Max Phase: Preclinical
Molecular Formula: C26H30O7
Molecular Weight: 454.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2COc3c(C/C=C(/C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O
Standard InChI: InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-19(27)12-20(28)22-23(29)18(13-33-26(17)22)16-10-11-21(32-4)25(31)24(16)30/h6,8,10-12,18,27-28,30-31H,5,7,9,13H2,1-4H3/b15-8-
Standard InChI Key: HCIXDYPQSRVXAA-NVNXTCNLSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhodococcus fascians 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 454.52 | Molecular Weight (Monoisotopic): 454.1992 | AlogP: 5.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.67 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: 2.33 |
References
| 1. Almabruk KH, Chang JH, Mahmud T.. (2016) Total Synthesis of (±)-Isoperbergins and Correction of the Chemical Structure of Perbergin., 79 (9): [PMID:27588436] [10.1021/acs.jnatprod.6b00621] |
Source
Source(1):