| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852005
Max Phase: Preclinical
Molecular Formula: C20H26O5
Molecular Weight: 346.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@H]2O[C@@]3(C)[C@@H](O)CCC45O[C@@](c6ccoc6)(C[C@]14C)OC[C@@]253
Standard InChI: InChI=1S/C20H26O5/c1-12-8-15-18-11-23-19(13-5-7-22-9-13)10-16(12,2)20(18,25-19)6-4-14(21)17(18,3)24-15/h5,7,9,12,14-15,21H,4,6,8,10-11H2,1-3H3/t12-,14-,15+,16+,17-,18-,19+,20?/m0/s1
Standard InChI Key: WFFQRYPKNHCTBX-HMCPFDEHSA-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: 346.42 | Molecular Weight (Monoisotopic): 346.1780 | AlogP: 2.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 2.76 |
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):