ID: ALA4860709
Chembl Id: CHEMBL4860709
PubChem CID: 164612512
Max Phase: Preclinical
Molecular Formula: C22H22O12
Molecular Weight: 478.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)oc2c1
Standard InChI: InChI=1S/C22H22O12/c1-31-9-5-11(25)15-13(6-9)32-21(19(29)17(15)27)8-2-3-10(24)12(4-8)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
Standard InChI Key: HQNSTFQMUGDYSO-XMHBHJPISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 478.41 | Molecular Weight (Monoisotopic): 478.1111 | AlogP: -0.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 199.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.14 | CX Basic pKa: ┄ | CX LogP: 0.03 | CX LogD: -0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 2.00 |
| 1. Lee KH, Jeong SY, Park KH, Kim SH, Ko YJ, Kim JC, Kim JK, Kim KH.. (2021) Ginkgonitroside, a new nitrophenyl glycoside and bioactive compounds from Ginkgo biloba leaves controlling adipocyte and osteoblast differentiation., 50 [PMID:34407463] [10.1016/j.bmcl.2021.128322] |
Source(1):
