ID: ALA3978947
Chembl Id: CHEMBL3978947
PubChem CID: 134152018
Max Phase: Preclinical
Molecular Formula: C43H58O7
Molecular Weight: 686.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@H](O)CC/C(C)=C/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/C43H58O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,44-46,48H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+/t32-,33-,41+,42+,43-/m1/s1
Standard InChI Key: LIVJNTPXMDOOAP-QUFPYQJGSA-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: 686.93 | Molecular Weight (Monoisotopic): 686.4183 | AlogP: 9.76 | #Rotatable Bonds: 15 |
| 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: 3.32 | CX Basic pKa: ┄ | CX LogP: 9.73 | CX LogD: 6.21 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: 2.59 |
| 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] |
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