| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA518337
Max Phase: Preclinical
Molecular Formula: C23H24O12
Molecular Weight: 492.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC
Standard InChI: InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1
Standard InChI Key: FFRYQAOUWMJQCX-LTGKLFRMSA-N
Associated Targets(non-human)
Bone 344 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 492.43 | Molecular Weight (Monoisotopic): 492.1268 | AlogP: 0.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 188.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.67 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: -0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: 1.92 |
References
| 1. Li J, Li H, Kadota S, Namba T, Miyahara T, Khan UG.. (1996) Effects on cultured neonatal mouse calvaria of the flavonoids isolated from Boerhaavia repens., 59 (11): [PMID:8946741] [10.1021/np960453a] |
Source
Source(1):