| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA458843
Max Phase: Preclinical
Molecular Formula: C25H30O4
Molecular Weight: 394.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Linderatin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C[C@H](c2c(O)cc(O)c(C(=O)CCc3ccccc3)c2O)[C@@H](C(C)C)CC1
Standard InChI: InChI=1S/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3/t18-,19+/m1/s1
Standard InChI Key: GHISAUFWVUOBIR-MOPGFXCFSA-N
Associated Targets(Human)
NSCLC 640 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 394.51 | Molecular Weight (Monoisotopic): 394.2144 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 7.21 | CX LogD: 7.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 1.75 |
References
| 1. Benosman A, Oger J, Richomme P, Bruneton J, Roussakis C, Ito K, Ichino K, Hamid A. Hadi A. (1997) New Terpenylated Dihydrochalcone Derivatives Isolated from Mitrella kentii , 60 (9): [10.1021/np9700331] |
Source
Source(1):