| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872201
Max Phase: Preclinical
Molecular Formula: C22H28O8
Molecular Weight: 420.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H](C)[C@@]2(C)C[C@@]3(C4=CC(=O)OC4O)OC[C@]14C2(CC[C@@H]1O[C@@]14C)O3
Standard InChI: InChI=1S/C22H28O8/c1-11-7-15(27-12(2)23)20-10-26-21(13-8-16(24)28-17(13)25)9-18(11,3)22(20,30-21)6-5-14-19(20,4)29-14/h8,11,14-15,17,25H,5-7,9-10H2,1-4H3/t11-,14-,15+,17?,18+,19-,20-,21+,22?/m0/s1
Standard InChI Key: CTCMYIXXIAHRAH-UHLRDLFUSA-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: 420.46 | Molecular Weight (Monoisotopic): 420.1784 | AlogP: 1.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.82 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.43 | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 0.52 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 3.00 |
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):