| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205568
Max Phase: Preclinical
Molecular Formula: C29H35O17+
Molecular Weight: 655.58
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2[o+]c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
Standard InChI: InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1
Standard InChI Key: IUAKZUTTYXIABJ-BTXJZROQSA-O
Associated Targets(non-human)
Streptococcus mutans 2687 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 655.58 | Molecular Weight (Monoisotopic): 655.1869 | AlogP: -1.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 268.98 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.51 | CX Basic pKa: | CX LogP: -2.50 | CX LogD: -3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.11 | Np Likeness Score: 1.41 |
References
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source
Source(1):