| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2392400
Max Phase: Preclinical
Molecular Formula: C13H20O3
Molecular Weight: 224.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
Standard InChI: InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10-,13+/m0/s1
Standard InChI Key: QMXLZUOHZGYGDY-ANSXDHORSA-N
Associated Targets(non-human)
3T3-L1 3664 Activities
Pancreatic triacylglycerol lipase 476 Activities
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Molecule Features
| 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 |
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: 224.30 | Molecular Weight (Monoisotopic): 224.1412 | AlogP: 1.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: 2.54 |
References
| 1. Ahn JH, Kim ES, Lee C, Kim S, Cho SH, Hwang BY, Lee MK.. (2013) Chemical constituents from Nelumbo nucifera leaves and their anti-obesity effects., 23 (12): [PMID:23642481] [10.1016/j.bmcl.2013.04.013] |
Source
Source(1):