| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279711
Max Phase: Preclinical
Molecular Formula: C29H36O5
Molecular Weight: 464.60
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2CC(C)[C@@]34C[C@@H](C=C3C[C@H]12)[C@@]1(C4)C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]21
Standard InChI: InChI=1S/C29H36O5/c1-14-7-24-22(11-21-19(14)5-6-27(21,4)32)29(26(31)34-24)13-28-12-18(29)9-17(28)10-20-16(3)25(30)33-23(20)8-15(28)2/h9,15,18-24,32H,1,3,5-8,10-13H2,2,4H3/t15?,18-,19-,20-,21-,22+,23+,24+,27-,28+,29-/m1/s1
Standard InChI Key: XSJHJGWLAOWMMO-WARJDIIMSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 464.60 | Molecular Weight (Monoisotopic): 464.2563 | AlogP: 4.51 | #Rotatable Bonds: 0 |
| 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: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: 2.91 |
References
| 1. Zhao WY, Yan JJ, Liu TT, Gao J, Huang HL, Sun CP, Huo XK, Deng S, Zhang BJ, Ma XC.. (2020) Natural sesquiterpenoid oligomers: A chemical perspective., 203 [PMID:32688203] [10.1016/j.ejmech.2020.112622] |
Source
Source(1):