ID: ALA5181680
Chembl Id: CHEMBL5181680
PubChem CID: 168272881
Max Phase: Preclinical
Molecular Formula: C32H38O17
Molecular Weight: 694.64
Associated Items:
Canonical SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc12
Standard InChI: InChI=1S/C32H38O17/c1-11(2)3-5-13-17(45-31-26(43)24(41)21(38)18(9-33)46-31)8-16(37)20-23(40)30(49-32-27(44)25(42)22(39)19(10-34)47-32)28(48-29(13)20)12-4-6-14(35)15(36)7-12/h3-4,6-8,18-19,21-22,24-27,31-39,41-44H,5,9-10H2,1-2H3/t18-,19-,21-,22-,24+,25+,26-,27-,31-,32+/m1/s1
Standard InChI Key: SJKICNXWZVHLHR-ZWSGDWEDSA-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: | 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: 694.64 | Molecular Weight (Monoisotopic): 694.2109 | AlogP: -1.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 289.66 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.05 | CX Basic pKa: | CX LogP: -0.68 | CX LogD: -1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.09 | Np Likeness Score: 1.86 |
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source(1):
