| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280260
Max Phase: Preclinical
Molecular Formula: C30H38O5
Molecular Weight: 478.63
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@H](C[C@@]35C(=O)O[C@H]3CC(=C)[C@H]6CC[C@@](C)(O)[C@@H]6C[C@@H]35)C(C)=C4C[C@H]12
Standard InChI: InChI=1S/C30H38O5/c1-14-8-25-23(11-22-19(14)6-7-28(22,5)33)30(27(32)35-25)13-18-12-29(30)15(2)9-24-20(10-21(29)16(18)3)17(4)26(31)34-24/h15,18-20,22-25,33H,1,4,6-13H2,2-3,5H3/t15-,18-,19+,20+,22+,23-,24-,25-,28+,29+,30+/m0/s1
Standard InChI Key: TULYCRCEICUDBP-QIEGEYALSA-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: 478.63 | Molecular Weight (Monoisotopic): 478.2719 | AlogP: 4.90 | #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: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 2.90 |
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):