CASSUMUNIN B
ID: ALA450047
Max Phase: Preclinical
Molecular Formula: C34H36O9
Molecular Weight: 588.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)c(C(C)/C=C/c3cc(OC)c(OC)cc3OC)c2)ccc1O
Standard InChI: InChI=1S/C34H36O9/c1-21(7-11-24-18-31(41-4)32(42-5)20-29(24)39-2)27-15-23(17-33(43-6)34(27)38)9-13-26(36)19-25(35)12-8-22-10-14-28(37)30(16-22)40-3/h7-18,20-21,37-38H,19H2,1-6H3/b11-7+,12-8+,13-9+
Standard InChI Key: FSVGYHVNJVVGFN-UQYOVKQCSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 588.65 | Molecular Weight (Monoisotopic): 588.2359 | AlogP: 6.21 | #Rotatable Bonds: 14 |
| Polar Surface Area: 120.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 6.64 | CX LogD: 6.63 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: 0.89 |
References
| 1. Masuda T, Matsumura H, Oyama Y, Takeda Y, Jitoe A, Kida A, Hidaka K.. (1998) Synthesis of (+/-)-cassumunins A and B, new curcuminoid antioxidants having protective activity of the living cell against oxidative damage., 61 (5): [PMID:9599258] [10.1021/np970555g] |
Source
Source(1):