| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852900
Max Phase: Preclinical
Molecular Formula: C25H34O10
Molecular Weight: 494.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@]1(C2=CC(=O)OC2O)C[C@]2(C)[C@@H](C)C[C@@H](OC(C)=O)[C@]3(COC(C)=O)C2(CC[C@@H]2O[C@@]23C)O1
Standard InChI: InChI=1S/C25H34O10/c1-13-9-18(32-15(3)27)23(12-31-14(2)26)22(5)17(34-22)7-8-25(23)21(13,4)11-24(30-6,35-25)16-10-19(28)33-20(16)29/h10,13,17-18,20,29H,7-9,11-12H2,1-6H3/t13-,17-,18+,20?,21+,22-,23-,24+,25?/m0/s1
Standard InChI Key: ZBWFLRILEDUKJP-XTKATPMDSA-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: 494.54 | Molecular Weight (Monoisotopic): 494.2152 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.12 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.44 | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 0.45 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: 2.97 |
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):