ID: ALA35576
Chembl Id: CHEMBL35576
Cas Number: 126661-83-4
PubChem CID: 164227
Max Phase: Preclinical
Molecular Formula: C7H12O5
Molecular Weight: 176.17
Molecule Type: Small molecule
Associated Items:
Synonyms: Cyclophellitol | Cyclophellitol|126661-83-4|Cylcophellitol|(1s,2r,3s,4r,5r,6r)-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol|1,6-epi-Cyclophellitol|Epi-cpl|Cylcophellitol, 3|(+)-Cyclophellitol|CID164227|CHEMBL35576|SCHEMBL12232222|BDBM36512|5-Hydroxymethyl-7-oxabicyclo(4,1,0)heptane-2,3,4-triol|DTXSID80925661|CHEBI:218741|(1R,2R,3R,4S,5R,6S)-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-3,4,5-triol|A808794|D-myo-Inositol, 1,2-anhydro-3-deoxy-3-(hydroxymethyl)-
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]12
Standard InChI: InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1
Standard InChI Key: YQLWKYQDOQEWRD-GEGSFZHJSA-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: 176.17 | Molecular Weight (Monoisotopic): 176.0685 | AlogP: -2.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.74 | CX Basic pKa: ┄ | CX LogP: -2.63 | CX LogD: -2.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.33 | Np Likeness Score: 2.72 |
| 1. Ogawa S, Uetsuki S, Tezuka Y, Morikawa T, Takahashi A, Sato K.. (1999) Synthesis and evaluation of glucocerebrosidase inhibitory activity of anhydro deoxyinositols from (+)-epi- and (-)-vibo-quercitols., 9 (11): [PMID:10386923] [10.1016/s0960-894x(99)00223-1] |
| 2. Zjawiony JK.. (2004) Biologically active compounds from Aphyllophorales (polypore) fungi., 67 (2): [PMID:14987072] [10.1021/np030372w] |
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