ID: ALA3935433
Chembl Id: CHEMBL3935433
PubChem CID: 134149252
Max Phase: Preclinical
Molecular Formula: C38H50O7
Molecular Weight: 618.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)C(O)C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
Standard InChI: InChI=1S/C38H50O7/c1-22(2)11-10-16-36(9)27(20-29(40)25(7)8)21-37(17-14-23(3)4)33(43)31(32(42)26-12-13-28(39)30(41)19-26)34(44)38(36,35(37)45)18-15-24(5)6/h11-15,19,27,29,39-41,43H,7,10,16-18,20-21H2,1-6,8-9H3/t27-,29?,36+,37+,38-/m1/s1
Standard InChI Key: APYRANKWTLVBJC-WRHIJNNASA-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: 618.81 | Molecular Weight (Monoisotopic): 618.3557 | AlogP: 8.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.29 | CX Basic pKa: ┄ | CX LogP: 8.07 | CX LogD: 4.55 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: 2.30 |
| 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):
