ID: ALA3234484
Chembl Id: CHEMBL3234484
PubChem CID: 90670452
Max Phase: Preclinical
Molecular Formula: C28H38O7
Molecular Weight: 486.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
Standard InChI: InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)18-11-19(30)24-15-10-23-28(35-23)22(32)6-5-21(31)27(28,4)17(15)7-8-26(18,24)3/h5-6,14-15,17-20,22-24,29-30,32H,7-12H2,1-4H3/t14-,15+,17-,18+,19+,20+,22-,23+,24+,26+,27-,28+/m0/s1
Standard InChI Key: PXXKKMOLJHIPMF-CVRWKVLCSA-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: 486.61 | Molecular Weight (Monoisotopic): 486.2618 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 3.90 |
| 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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