ID: ALA449456
Chembl Id: CHEMBL449456
PubChem CID: 15139573
Max Phase: Preclinical
Molecular Formula: C13H16O6
Molecular Weight: 268.26
Molecule Type: Small molecule
Associated Items:
Synonyms: Genipin 10-Acetate | genipin 10-acetate|CHEMBL449456|SCHEMBL10042296
Canonical SMILES: COC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(C)=O)=CC[C@H]12
Standard InChI: InChI=1S/C13H16O6/c1-7(14)18-5-8-3-4-9-10(12(15)17-2)6-19-13(16)11(8)9/h3,6,9,11,13,16H,4-5H2,1-2H3/t9-,11-,13-/m1/s1
Standard InChI Key: WPMOWKGFSAAGQM-IRUJWGPZSA-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: 268.26 | Molecular Weight (Monoisotopic): 268.0947 | AlogP: 0.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.04 | CX Basic pKa: ┄ | CX LogP: 0.00 | CX LogD: 0.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: 2.57 |
| 1. Drewes SE, Kayonga L, Clark TE, Brackenbury TD, Appleton CC. (1996) Iridoid Molluscicidal Compounds from Apodytes dimidiata , 59 (12): [10.1021/np960404y] |
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