| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4594164
Max Phase: Preclinical
Molecular Formula: C18H16O7
Molecular Weight: 344.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)[C@]4(C)CO)C(=O)OC2=O
Standard InChI: InChI=1S/C18H16O7/c1-6-4-8(20)10-11-9(6)15-13(18(3,5-19)7(2)24-15)14(21)12(11)17(23)25-16(10)22/h4,7,19-21H,5H2,1-3H3/t7-,18-/m0/s1
Standard InChI Key: LNVZNLREONXVQI-VIIUKITBSA-N
Associated Targets(non-human)
Mycolicibacterium phlei 631 Activities
Molecule Features
| Natural Product: Yes | 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: 344.32 | Molecular Weight (Monoisotopic): 344.0896 | AlogP: 1.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: 2.01 |
References
| 1. Hou XM, Wang CY, Gerwick WH, Shao CL.. (2019) Marine natural products as potential anti-tubercular agents., 165 [PMID:30685527] [10.1016/j.ejmech.2019.01.026] |
Source
Source(1):