ID: ALA4160528
Chembl Id: CHEMBL4160528
PubChem CID: 57412150
Max Phase: Preclinical
Molecular Formula: C32H38O12
Molecular Weight: 614.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCc1cc2c(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc(O)c2o1
Standard InChI: InChI=1S/C32H38O12/c1-2-3-4-5-6-7-8-9-17-14-19-18(10-11-20(35)29(19)41-17)30-31(26(38)24-21(36)12-16(34)13-22(24)42-30)44-32-28(40)27(39)25(37)23(15-33)43-32/h10-14,23,25,27-28,32-37,39-40H,2-9,15H2,1H3/t23-,25+,27+,28-,32+/m1/s1
Standard InChI Key: OXBQNNYXKZSXES-RDHYKQKTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 614.64 | Molecular Weight (Monoisotopic): 614.2363 | AlogP: 3.79 | #Rotatable Bonds: 12 |
| Polar Surface Area: 203.42 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.27 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 2.43 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 1.83 |
| 1. Jian J, Fan J, Yang H, Lan P, Li M, Liu P, Gao H, Sun P.. (2018) Total Synthesis of the Flavonoid Natural Product Houttuynoid A., 81 (2): [PMID:29394065] [10.1021/acs.jnatprod.7b00791] |
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