ID: ALA3234487
Chembl Id: CHEMBL3234487
PubChem CID: 90670455
Max Phase: Preclinical
Molecular Formula: C30H40O7
Molecular Weight: 512.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132
Standard InChI: InChI=1S/C30H40O7/c1-15-12-23(36-27(34)19(15)14-31)16(2)20-6-7-21-18-13-26-30(37-26)25(35-17(3)32)9-8-24(33)29(30,5)22(18)10-11-28(20,21)4/h8-9,16,18,20-23,25-26,31H,6-7,10-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,25+,26+,28+,29-,30+/m0/s1
Standard InChI Key: XPNAINNBUMOLMH-MIKDIKKASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 13.51 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: 3.74 |
| 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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