ID: ALA4209076
Chembl Id: CHEMBL4209076
PubChem CID: 139590101
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CC/C(O)=C2/C(=O)O[C@@]34C=C[C@]5(C1=O)[C@H](O)[C@@](C)(O[C@]235)[C@@H](C)C4
Standard InChI: InChI=1S/C19H22O6/c1-9-4-5-11(20)12-14(22)24-17-6-7-18(13(9)21)15(23)16(3,10(2)8-17)25-19(12,17)18/h6-7,9-10,15,20,23H,4-5,8H2,1-3H3/b12-11+/t9-,10-,15+,16-,17+,18-,19+/m0/s1
Standard InChI Key: ODODGFQLHOGQIL-ZHKNGJSNSA-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: Small molecule | 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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 1.58 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.39 | CX Basic pKa: ┄ | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 2.28 |
| 1. Huang H, Song Y, Li X, Wang X, Ling C, Qin X, Zhou Z, Li Q, Wei X, Ju J.. (2018) Abyssomicin Monomers and Dimers from the Marine-Derived Streptomyces koyangensis SCSIO 5802., 81 (8): [PMID:30070834] [10.1021/acs.jnatprod.8b00448] |
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