| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313554
Max Phase: Preclinical
Molecular Formula: C28H36O9
Molecular Weight: 516.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O
Standard InChI: InChI=1S/C28H36O9/c1-8-9-10-20(29)37-27-17-13-18(31-4)23(32-5)26(34-7)22(17)21-16(11-15(2)28(27,3)30)12-19-24(25(21)33-6)36-14-35-19/h12-13,15,27,30H,8-11,14H2,1-7H3/t15-,27-,28-/m0/s1
Standard InChI Key: RCKBSBMMBZJDRC-WIKKSFEZSA-N
Associated Targets(Human)
DNA-binding protein inhibitor ID-1 18 Activities
Molecule Features
| Natural Product: No | 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: 516.59 | Molecular Weight (Monoisotopic): 516.2359 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.67 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: 1.84 |
References
| 1. Liu HW, Yu XZ, Padula D, Pescitelli G, Lin ZW, Wang F, Ding K, Lei M, Gao JM.. (2013) Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: absolute configuration, and their estrogenic and anti-proliferative activity., 59 [PMID:23237974] [10.1016/j.ejmech.2012.11.003] |
Source
Source(1):