| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4848540
Max Phase: Preclinical
Molecular Formula: C22H28O6
Molecular Weight: 388.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H](C)[C@@]2(C)C[C@@]3(c4ccoc4)OC[C@]14C2(CC[C@@H]1O[C@@]14C)O3
Standard InChI: InChI=1S/C22H28O6/c1-13-9-17(26-14(2)23)20-12-25-21(15-6-8-24-10-15)11-18(13,3)22(20,28-21)7-5-16-19(20,4)27-16/h6,8,10,13,16-17H,5,7,9,11-12H2,1-4H3/t13-,16-,17+,18+,19-,20-,21+,22?/m0/s1
Standard InChI Key: NHMIIYWQLNCAIO-RRPWLBCDSA-N
Associated Targets(non-human)
NAD(P)H dehydrogenase [quinone] 1 1058 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: 388.46 | Molecular Weight (Monoisotopic): 388.1886 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 2.77 |
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):