| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279142
Max Phase: Preclinical
Molecular Formula: C30H38O6
Molecular Weight: 494.63
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]3C[C@@]6(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]6C[C@@H]35)C(C)=C4C[C@H]12
Standard InChI: InChI=1S/C30H38O6/c1-13-6-23-18(15(3)26(33)35-23)7-20-14(2)17-10-29(13,20)30(11-17)21-8-19-16(4)22(31)9-25(32)28(19,5)12-24(21)36-27(30)34/h13,17-19,21-25,31-32H,3-4,6-12H2,1-2,5H3/t13-,17-,18+,19-,21-,22+,23-,24+,25-,28+,29+,30+/m0/s1
Standard InChI Key: BVODIYKJNOLEAH-APJWEWJXSA-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: 494.63 | Molecular Weight (Monoisotopic): 494.2668 | AlogP: 3.87 | #Rotatable Bonds: 0 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: 2.99 |
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):