ID: ALA5285231
Chembl Id: CHEMBL5285231
Max Phase: Preclinical
Molecular Formula: C32H46O9
Molecular Weight: 574.71
Associated Items:
Canonical SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)CC(=C(C)CC2(C)C)O3)[C@@H]1C)c1cccc(O)c1
Standard InChI: InChI=1S/C32H46O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25(40-32)14-28(35)38-26(21(4)33)15-29(36)39-27/h8-10,13,18,20-21,24,26-27,30,33-34H,11-12,14-17H2,1-7H3/t18-,20-,21+,24-,26+,27-,30+,32+/m0/s1
Standard InChI Key: HCEQACRMJXGKHI-UOYYIASUSA-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: | 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: 574.71 | Molecular Weight (Monoisotopic): 574.3142 | AlogP: 5.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.36 | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.42 | Np Likeness Score: 1.53 |
| 1. Yi M, Lin S, Zhang B, Jin H, Ding L.. (2020) Antiviral potential of natural products from marine microbes., 207 [PMID:32937282] [10.1016/j.ejmech.2020.112790] |
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