| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176372
Max Phase: Preclinical
Molecular Formula: C17H20O5
Molecular Weight: 304.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12
Standard InChI: InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12-,13-,14+,17+/m1/s1
Standard InChI Key: SVHYJRPBSSMUDB-SRIVDKISSA-N
Associated Targets(non-human)
PC-12 7051 Activities
RAC-alpha serine/threonine-protein kinase 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 304.34 | Molecular Weight (Monoisotopic): 304.1311 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.37 | CX LogD: 0.37 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 3.06 |
References
| 1. Xu J, Zhu HL, Zhang J, Du T, Guo EY, Liu WY, Luo JG, Ye F, Feng F, Qu W.. (2018) Sesquiterpenoids from Chloranthus anhuiensis with Neuroprotective Effects in PC12 Cells., 81 (6): [PMID:29775304] [10.1021/acs.jnatprod.7b01076] |
Source
Source(1):