| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861045
Max Phase: Preclinical
Molecular Formula: C20H26O7
Molecular Weight: 378.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O)CCC45O[C@@](C6=CC(=O)OC6O)(C[C@]14C)OC[C@@]253
Standard InChI: InChI=1S/C20H26O7/c1-10-6-13-18-9-24-19(11-7-14(22)25-15(11)23)8-16(10,2)20(18,27-19)5-4-12(21)17(18,3)26-13/h7,10,12-13,15,21,23H,4-6,8-9H2,1-3H3/t10-,12-,13+,15?,16+,17-,18-,19+,20?/m0/s1
Standard InChI Key: IDQAQGAAFDQTSU-SFZKZZQGSA-N
Associated Targets(non-human)
NAD(P)H dehydrogenase [quinone] 1 1058 Activities
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: 378.42 | Molecular Weight (Monoisotopic): 378.1679 | AlogP: 1.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.45 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.43 | CX Basic pKa: | CX LogP: 1.09 | CX LogD: 0.08 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 2.92 |
References
| 1. Han J, Li Y, Zhou J, Zhang J, Qiao Y, Fang K, Zhang C, Zhu M, Lou H.. (2021) Terpenoids from Chinese Liverworts Scapania spp., 84 (4.0): [PMID:33677971] [10.1021/acs.jnatprod.0c01284] |
Source
Source(1):