ID: ALA4580053
Chembl Id: CHEMBL4580053
PubChem CID: 155565704
Max Phase: Preclinical
Molecular Formula: C20H25ClO10
Molecular Weight: 460.86
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)[C@@]1(CCl)O[C@@]2(O)C[C@H]1C[C@@H](O)[C@]13O[C@H]1[C@H](C[C@@]1(C)CC(=O)[C@H](C2)O1)OC3=O
Standard InChI: InChI=1S/C20H25ClO10/c1-17-5-10(22)11(29-17)7-18(26)4-9(19(8-21,31-18)15(24)27-2)3-13(23)20-14(30-20)12(6-17)28-16(20)25/h9,11-14,23,26H,3-8H2,1-2H3/t9-,11+,12+,13-,14+,17-,18+,19+,20+/m1/s1
Standard InChI Key: YKWUYIMJNDVFPG-DEINLUEESA-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: 460.86 | Molecular Weight (Monoisotopic): 460.1136 | AlogP: -0.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 141.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.91 | CX Basic pKa: ┄ | CX LogP: 0.23 | CX LogD: 0.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 2.51 |
| 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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