| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4527440
Max Phase: Preclinical
Molecular Formula: C20H32O4
Molecular Weight: 336.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1
Standard InChI: InChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1
Standard InChI Key: LDSZQHNFGCMCQU-SWBPCFCJSA-N
Associated Targets(Human)
Neutrophil 395 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 336.47 | Molecular Weight (Monoisotopic): 336.2301 | AlogP: 4.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: 3.20 |
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):