ID: ALA3234478
Chembl Id: CHEMBL3234478
PubChem CID: 90670446
Max Phase: Preclinical
Molecular Formula: C30H40O7
Molecular Weight: 512.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
Standard InChI: InChI=1S/C30H40O7/c1-15-13-22(36-27(33)18(15)14-35-17(3)31)16(2)19-8-9-20-24-21(10-12-28(19,20)4)29(5)23(32)7-6-11-30(29,34)26-25(24)37-26/h6-7,16,19-22,24-26,34H,8-14H2,1-5H3/t16-,19+,20-,21-,22+,24-,25-,26-,28+,29-,30-/m0/s1
Standard InChI Key: OUIQTJFGKRILJI-VHKDMUNXSA-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: 512.64 | Molecular Weight (Monoisotopic): 512.2774 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: ┄ | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: 3.49 |
| 1. Wijeratne EM, Xu YM, Scherz-Shouval R, Marron MT, Rocha DD, Liu MX, Costa-Lotufo LV, Santagata S, Lindquist S, Whitesell L, Gunatilaka AA.. (2014) Structure-activity relationships for withanolides as inducers of the cellular heat-shock response., 57 (7): [PMID:24625088] [10.1021/jm401279n] |
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