| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NEOLINDERATIN
ID: ALA463218
Max Phase: Preclinical
Molecular Formula: C35H46O4
Molecular Weight: 530.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@H](c2c(O)c(C(=O)CCc3ccccc3)c(O)c([C@H]3C=C(C)CC[C@H]3C(C)C)c2O)[C@H](C(C)C)CC1
Standard InChI: InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27-,28-/m0/s1
Standard InChI Key: FQRJPQZSBBWOMS-LJWNLINESA-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: 530.75 | Molecular Weight (Monoisotopic): 530.3396 | AlogP: 8.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 10.23 | CX LogD: 10.00 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: 1.15 |
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):