| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1170048
Max Phase: Preclinical
Molecular Formula: C34H54O8
Molecular Weight: 590.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCC1(O)C[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C34H54O8/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)7-12-34(40)15-20-13-25-23-6-5-21-14-22(36)8-10-32(21,3)24(23)9-11-33(25,4)27(20)19(34)2/h14,18-20,23-31,35,37-40H,5-13,15-17H2,1-4H3/t18?,19-,20-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-,33-,34?/m0/s1
Standard InChI Key: KVQPFNFPPHHRIE-RPWMYJERSA-N
Associated Targets(non-human)
Plasmodium vivax 152 Activities
Molecule Features
| Natural Product: Yes | 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: 590.80 | Molecular Weight (Monoisotopic): 590.3819 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: 2.48 |
References
| 1. Kaur K, Jain M, Kaur T, Jain R.. (2009) Antimalarials from nature., 17 (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050] |
Source
Source(1):