ID: ALA3526500
Chembl Id: CHEMBL3526500
PubChem CID: 118753059
Max Phase: Preclinical
Molecular Formula: C24H32O8
Molecular Weight: 448.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24-/m1/s1
Standard InChI Key: MUOHJTRCBBDUOW-YXUOPCPJSA-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: 448.51 | Molecular Weight (Monoisotopic): 448.2097 | AlogP: 1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.30 | CX Basic pKa: ┄ | CX LogP: 1.80 | CX LogD: -1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 2.02 |
| 1. Sneitz N, Vahermo M, Mosorin J, Laakkonen L, Poirier D, Finel M.. (2013) Regiospecificity and stereospecificity of human UDP-glucuronosyltransferases in the glucuronidation of estriol, 16-epiestriol, 17-epiestriol, and 13-epiestradiol., 41 (3): [PMID:23288867] [10.1124/dmd.112.049072] |
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