| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313861
Max Phase: Preclinical
Molecular Formula: C23H26O8
Molecular Weight: 430.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 6,7-Secoschisantherol A
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C=O)c(-c2c(C[C@H](C)C(C)=O)cc3c(c2OC)OCO3)c(OC)c1OC
Standard InChI: InChI=1S/C23H26O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-10,12H,7,11H2,1-6H3/t12-/m0/s1
Standard InChI Key: GZLVATCHLXYLPZ-LBPRGKRZSA-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: 430.45 | Molecular Weight (Monoisotopic): 430.1628 | AlogP: 3.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 1.03 |
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):