ID: ALA4529492
Chembl Id: CHEMBL4529492
PubChem CID: 155545571
Max Phase: Preclinical
Molecular Formula: C30H50O3
Molecular Weight: 458.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19+,20-,22+,23-,24-,25-,28+,29+,30-/m0/s1
Standard InChI Key: UMTABACRBSGXGK-AWIHLNFRSA-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: 458.73 | Molecular Weight (Monoisotopic): 458.3760 | AlogP: 6.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 3.56 |
| 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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