ID: ALA3907489
Chembl Id: CHEMBL3907489
PubChem CID: 134132845
Max Phase: Preclinical
Molecular Formula: C33H40O6
Molecular Weight: 532.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCC/C(C)=C/CC1(CC=C(C)C)C(O)=C(C(=O)c2ccc(O)c(O)c2)C(=O)C2=C1OC(C)(C)C=C2
Standard InChI: InChI=1S/C33H40O6/c1-20(2)9-8-10-22(5)14-18-33(17-13-21(3)4)30(38)27(28(36)23-11-12-25(34)26(35)19-23)29(37)24-15-16-32(6,7)39-31(24)33/h9,11-16,19,34-35,38H,8,10,17-18H2,1-7H3/b22-14+
Standard InChI Key: YQRXXSNOYPXXAH-HYARGMPZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 532.68 | Molecular Weight (Monoisotopic): 532.2825 | AlogP: 7.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: ┄ | CX LogP: 6.52 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: 2.21 |
| 1. Le DH, Nishimura K, Takenaka Y, Mizushina Y, Tanahashi T.. (2016) Polyprenylated Benzoylphloroglucinols with DNA Polymerase Inhibitory Activity from the Fruits of Garcinia schomburgkiana., 79 (7): [PMID:27409517] [10.1021/acs.jnatprod.6b00255] |
Source(1):
