ID: ALA3898463
Chembl Id: CHEMBL3898463
PubChem CID: 134133964
Max Phase: Preclinical
Molecular Formula: C43H60O7
Molecular Weight: 688.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C(O[C@@H](C(C)(C)O)CC[C@@]13C)C(C(=O)c1ccc(O)c(O)c1)=C2O
Standard InChI: InChI=1S/C43H60O7/c1-26(2)12-11-13-29(7)14-16-31-25-42(22-18-27(3)4)37(47)35(36(46)30-15-17-32(44)33(45)24-30)38-43(39(42)48,23-19-28(5)6)41(31,10)21-20-34(50-38)40(8,9)49/h12,14-15,17-19,24,31,34,38,44-45,47,49H,11,13,16,20-23,25H2,1-10H3/b29-14+/t31-,34-,38?,41+,42+,43-/m1/s1
Standard InChI Key: HDPSOTGMCLJKNZ-YIDRXNJSSA-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: 688.95 | Molecular Weight (Monoisotopic): 688.4339 | AlogP: 9.79 | #Rotatable Bonds: 12 |
| Polar Surface Area: 124.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.88 | CX Basic pKa: ┄ | CX LogP: 9.00 | CX LogD: 8.88 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: 1.98 |
| 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):
