ID: ALA550666
Max Phase: Preclinical
Molecular Formula: C21H22O11
Molecular Weight: 450.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21
Standard InChI: InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14-,17-,19+,20-,21+/m1/s1
Standard InChI Key: FNJRUYGFVNGXTL-UQBALUMJSA-N
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: 450.40 | Molecular Weight (Monoisotopic): 450.1162 | AlogP: -0.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 197.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.42 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 2.26 |
References
| 1. Rawat P, Kumar M, Sharan K, Chattopadhyay N, Maurya R.. (2009) Ulmosides A and B: flavonoid 6-C-glycosides from Ulmus wallichiana, stimulating osteoblast differentiation assessed by alkaline phosphatase., 19 (16): [PMID:19596573] [10.1016/j.bmcl.2009.06.074] |
Source
Source(1):