ID: ALA4649449
Chembl Id: CHEMBL4649449
Cas Number: 1381782-08-6
PubChem CID: 53343291
Max Phase: Preclinical
Molecular Formula: C34H30O14
Molecular Weight: 662.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C[C@@H]1Cc2cc3c(-c4c(OC)cc(O)c5c(O)c6c(cc45)C[C@@H](CC(=O)OC)OC6=O)c(OC)cc(O)c3c(O)c2C(=O)O1
Standard InChI: InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1
Standard InChI Key: GMCZVCXZGZGZPX-HOTGVXAUSA-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: Unknown | 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: 662.60 | Molecular Weight (Monoisotopic): 662.1636 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 204.58 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.09 | CX Basic pKa: ┄ | CX LogP: 4.90 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: 0.90 |
| 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363] [10.1016/j.bmc.2019.115279] |
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