| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278061
Max Phase: Preclinical
Molecular Formula: C28H24O5
Molecular Weight: 440.50
Associated Items:
Representations
Canonical SMILES: Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1O)Oc1cccc(c1)CC2
Standard InChI: InChI=1S/C28H24O5/c29-24-14-9-20-5-4-19-2-1-3-23(16-19)33-25-15-11-21(27(30)28(25)31)10-6-18-7-12-22(13-8-18)32-26(24)17-20/h1-3,7-9,11-17,29-31H,4-6,10H2
Standard InChI Key: IPOMWFZPWNPRIE-UHFFFAOYSA-N
Associated Targets(non-human)
Trichophyton mentagrophytes 4846 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 440.50 | Molecular Weight (Monoisotopic): 440.1624 | AlogP: 6.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.45 | CX Basic pKa: | CX LogP: 7.16 | CX LogD: 7.12 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 1.91 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):