| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468838
Max Phase: Preclinical
Molecular Formula: C19H24O5
Molecular Weight: 332.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O
Standard InChI: InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17+,19+/m1/s1
Standard InChI Key: FDEJGIMXMYCYBJ-JPFBJGCUSA-N
Associated Targets(Human)
Neutrophil 395 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 332.40 | Molecular Weight (Monoisotopic): 332.1624 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: 2.98 |
References
| 1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH.. (2016) Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta., 79 (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142] |
Source
Source(1):