| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268202
Max Phase: Preclinical
Molecular Formula: C22H22O10
Molecular Weight: 446.41
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@H](Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12?,17-,18-,19+,20-,21?,22+/m1/s1
Standard InChI Key: VGSYCWGXBYZLLE-DSSQTMOHSA-N
Associated Targets(non-human)
J774.A1 2436 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: 446.41 | Molecular Weight (Monoisotopic): 446.1213 | AlogP: 0.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: 0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: 2.17 |
References
| 1. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R.. (2017) Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties., 128 [PMID:28189086] [10.1016/j.ejmech.2017.01.023] |
Source
Source(1):