| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1782588
Max Phase: Preclinical
Molecular Formula: C27H34O7
Molecular Weight: 470.56
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 14-Deoxyxyloccensin K
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4CC(=O)O[C@@H]1c1ccoc1
Standard InChI: InChI=1S/C27H34O7/c1-24(2)17(10-19(28)31-5)26(4)16-6-8-25(3)18(27(16)12-15(21(26)30)23(24)34-27)11-20(29)33-22(25)14-7-9-32-13-14/h7,9,13,15-18,22-23H,6,8,10-12H2,1-5H3/t15-,16-,17+,18?,22-,23-,25-,26-,27+/m1/s1
Standard InChI Key: MHWKYWFNOIHYQM-BUMGVENXSA-N
Associated Targets(non-human)
J774.1 238 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 470.56 | Molecular Weight (Monoisotopic): 470.2305 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: 2.95 |
References
| 1. Najmuldeen IA, Hadi AH, Awang K, Mohamad K, Ketuly KA, Mukhtar MR, Chong SL, Chan G, Nafiah MA, Weng NS, Shirota O, Hosoya T, Nugroho AE, Morita H.. (2011) Chisomicines A-C, limonoids from Chisocheton ceramicus., 74 (5): [PMID:21428417] [10.1021/np200013g] |
Source
Source(1):