ID: ALA4575439
Chembl Id: CHEMBL4575439
PubChem CID: 155563780
Max Phase: Preclinical
Molecular Formula: C28H32O7
Molecular Weight: 480.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12
Standard InChI: InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17-,19+,21+,25+,26-,27-,28+/m0/s1
Standard InChI Key: AJTULIWKBMDPCJ-IWAPATSESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 480.56 | Molecular Weight (Monoisotopic): 480.2148 | AlogP: 4.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.35 | CX Basic pKa: ┄ | CX LogP: 3.58 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: 3.27 |
| 1. Wang GC, Yu JH, Shen Y, Leng Y, Zhang H, Yue JM.. (2016) Limonoids and Triterpenoids as 11β-HSD1 Inhibitors from Walsura robusta., 79 (4): [PMID:26936592] [10.1021/acs.jnatprod.5b00952] |
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