| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4854829
Max Phase: Preclinical
Molecular Formula: C25H22O8
Molecular Weight: 450.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c(-c4ccc(O)cc4)ccc1c23
Standard InChI: InChI=1S/C25H22O8/c26-11-20-22(29)23(30)24(31)25(33-20)32-15-9-13-3-8-19(28)17-7-6-16(18(10-15)21(13)17)12-1-4-14(27)5-2-12/h1-10,20,22-27,29-31H,11H2/t20-,22-,23+,24-,25-/m1/s1
Standard InChI Key: UCZLESFZHNFUMY-PRDVQWLOSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Haemonchus contortus 724 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 450.44 | Molecular Weight (Monoisotopic): 450.1315 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: 1.73 |
References
| 1. Norman EO, Hombsch S, Lever J, Brkljača R, White J, Gasser RB, Taki AC, Urban S.. (2021) Phytochemical Profiling and Biological Testing of the Constituents of the Australian Plant Haemodorum brevisepalum., 84 (11.0): [PMID:34780692] [10.1021/acs.jnatprod.1c00509] |
Source
Source(1):