| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076485
Max Phase: Preclinical
Molecular Formula: C40H64O3
Molecular Weight: 592.95
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 28-O-Chrysanthemoylbetulin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)C3C(C=C(C)C)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C40H64O3/c1-24(2)22-28-33(35(28,5)6)34(42)43-23-40-19-14-26(25(3)4)32(40)27-12-13-30-37(9)17-16-31(41)36(7,8)29(37)15-18-39(30,11)38(27,10)20-21-40/h22,26-33,41H,3,12-21,23H2,1-2,4-11H3/t26-,27+,28?,29-,30+,31-,32+,33?,37-,38+,39+,40+/m0/s1
Standard InChI Key: FOHBYJOCVRQSKF-ZVGYGQJASA-N
Associated Targets(non-human)
Semliki Forest virus 705 Activities
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: 592.95 | Molecular Weight (Monoisotopic): 592.4855 | AlogP: 9.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.03 | CX LogD: 9.03 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: 2.68 |
References
| 1. Pohjala L, Alakurtti S, Ahola T, Yli-Kauhaluoma J, Tammela P.. (2009) Betulin-derived compounds as inhibitors of alphavirus replication., 72 (11): [PMID:19839605] [10.1021/np9003245] |
Source
Source(1):