ID: ALA518845
Chembl Id: CHEMBL518845
PubChem CID: 5317653
Max Phase: Preclinical
Molecular Formula: C19H22O10
Molecular Weight: 410.38
Molecule Type: Small molecule
Associated Items:
Synonyms: Aloenin | CHEMBL518845|BDBM50292381
Canonical SMILES: COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1
Standard InChI: InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16+,17-,18+,19+/m0/s1
Standard InChI Key: KFJNVVJUICKJEQ-ZNLIYNOOSA-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: 410.38 | Molecular Weight (Monoisotopic): 410.1213 | AlogP: -0.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 159.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: ┄ | CX LogP: -0.60 | CX LogD: -0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 1.97 |
| 1. Shin KH, Woo WS, Lim SS, Shim CS, Chung HS, Kennelly EJ, Kinghorn AD. (1997) Elgonica-Dimers A and B, Two Potent Alcohol Metabolism Inhibitory Constituents of Aloe arborescens , 60 (11): [10.1021/np9703104] |
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