| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313556
Max Phase: Preclinical
Molecular Formula: C30H40O9
Molecular Weight: 544.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(=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/C30H40O9/c1-8-9-10-11-12-22(31)39-29-19-15-20(33-4)25(34-5)28(36-7)24(19)23-18(13-17(2)30(29,3)32)14-21-26(27(23)35-6)38-16-37-21/h14-15,17,29,32H,8-13,16H2,1-7H3/t17-,29-,30-/m0/s1
Standard InChI Key: BDGYFNCAAHFNGL-AHFZSLFQSA-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: 544.64 | Molecular Weight (Monoisotopic): 544.2672 | AlogP: 5.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.67 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 1.83 |
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):