CASSUMUNIN A
ID: ALA473041
Max Phase: Preclinical
Molecular Formula: C33H34O8
Molecular Weight: 558.63
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/c3ccc(OC)c(OC)c3)c2)ccc1O
Standard InChI: InChI=1S/C33H34O8/c1-21(6-7-22-11-15-29(38-2)31(18-22)40-4)27-16-24(19-32(41-5)33(27)37)9-13-26(35)20-25(34)12-8-23-10-14-28(36)30(17-23)39-3/h6-19,21,36-37H,20H2,1-5H3/b7-6+,12-8+,13-9+
Standard InChI Key: JNTVWGHEMUSWQN-BRLOHPTNSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 558.63 | Molecular Weight (Monoisotopic): 558.2254 | AlogP: 6.20 | #Rotatable Bonds: 13 |
| Polar Surface Area: 111.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 6.80 | CX LogD: 6.79 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: 0.93 |
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):