| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266113
Max Phase: Preclinical
Molecular Formula: C26H26O6
Molecular Weight: 434.49
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@]12COc3c(cc(O)c4c3C=CC(C)(C)O4)[C@H]1Oc1cc3c(cc12)OCO3
Standard InChI: InChI=1S/C26H26O6/c1-14(2)5-8-26-12-28-22-15-6-7-25(3,4)32-23(15)18(27)9-16(22)24(26)31-19-11-21-20(10-17(19)26)29-13-30-21/h5-7,9-11,24,27H,8,12-13H2,1-4H3/t24-,26-/m1/s1
Standard InChI Key: UOLBPHBWNLFPFL-AOYPEHQESA-N
Associated Targets(Human)
KB 17409 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: 434.49 | Molecular Weight (Monoisotopic): 434.1729 | AlogP: 5.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: 2.72 |
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):