| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3120625
Max Phase: Preclinical
Molecular Formula: C26H42O6
Molecular Weight: 450.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)CO)C(=O)C=C12
Standard InChI: InChI=1S/C26H42O6/c1-7-16(2)10-17(3)12-26(31,15-28)24(30)32-23-9-8-19(5)25(6)13-20(18(4)14-27)22(29)11-21(23)25/h11,13,16-19,23,27-28,31H,7-10,12,14-15H2,1-6H3/t16?,17?,18-,19+,23-,25-,26?/m1/s1
Standard InChI Key: BGVIFZCMSUQDTG-JODPSNPRSA-N
Associated Targets(Human)
Myeloperoxidase 1002 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: 450.62 | Molecular Weight (Monoisotopic): 450.2981 | AlogP: 3.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 2.62 |
References
| 1. Gubiani JR, Zeraik ML, Oliveira CM, Ximenes VF, Nogueira CR, Fonseca LM, Silva DH, Bolzani VS, Araujo AR.. (2014) Biologically active eremophilane-type sesquiterpenes from Camarops sp., an endophytic fungus isolated from Alibertia macrophylla., 77 (3): [PMID:24588269] [10.1021/np400825s] |
Source
Source(1):