ID: ALA4514608
Chembl Id: CHEMBL4514608
PubChem CID: 155539340
Max Phase: Preclinical
Molecular Formula: C20H24O9
Molecular Weight: 408.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C(=O)OC)[C@H]1CC(=O)C[C@@H]2O[C@@H]3[C@H](C[C@](C)(O)CC2=O)OC(=O)[C@@]32O[C@@H]2C1
Standard InChI: InChI=1S/C20H24O9/c1-9(17(23)26-3)10-4-11(21)6-13-12(22)7-19(2,25)8-14-16(27-13)20(18(24)28-14)15(5-10)29-20/h10,13-16,25H,1,4-8H2,2-3H3/t10-,13-,14-,15+,16+,19+,20-/m0/s1
Standard InChI Key: MTOFOJRFVDFBJO-NSWIIPIHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 408.40 | Molecular Weight (Monoisotopic): 408.1420 | AlogP: 0.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 128.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 2.53 |
| 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] |
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