ID: ALA3234489
Chembl Id: CHEMBL3234489
PubChem CID: 90670457
Max Phase: Preclinical
Molecular Formula: C34H44O10
Molecular Weight: 612.72
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]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4C[C@@H](OC(C)=O)[C@]23C)OC1=O
Standard InChI: InChI=1S/C34H44O10/c1-16-12-26(43-31(39)22(16)15-40-18(3)35)17(2)23-8-9-24-21-13-30-34(44-30)28(41-19(4)36)11-10-27(38)33(34,7)25(21)14-29(32(23,24)6)42-20(5)37/h10-11,17,21,23-26,28-30H,8-9,12-15H2,1-7H3/t17-,21-,23+,24-,25-,26+,28-,29+,30+,32+,33-,34+/m0/s1
Standard InChI Key: SFASNWLRJYZPNH-ONBSCLHISA-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: 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: 612.72 | Molecular Weight (Monoisotopic): 612.2934 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.80 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.53 | CX Basic pKa: ┄ | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 3.23 |
| 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] |
| 2. Wijeratne EMK, Oliveira MCF, Mafezoli J, Xu YM, Minguzzi S, Batista PHJ, Pessoa ODL, Whitesell L, Gunatilaka AAL.. (2018) Withaferin A and Withanolide D Analogues with Dual Heat-Shock-Inducing and Cytotoxic Activities: Semisynthesis and Biological Evaluation., 81 (4): [PMID:29537263] [10.1021/acs.jnatprod.7b00918] |
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