| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228873
Max Phase: Preclinical
Molecular Formula: C26H40O9
Molecular Weight: 496.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\C2=C(C[C@H](C)C2=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)C[C@@H]2[C@H](C[C@H]1O)[C@@]2(C)CO
Standard InChI: InChI=1S/C26H40O9/c1-11-5-14-15(6-12(2)20(14)30)24(35-25-23(33)22(32)21(31)19(9-27)34-25)13(3)7-16-17(8-18(11)29)26(16,4)10-28/h5,12-13,16-19,21-25,27-29,31-33H,6-10H2,1-4H3/b11-5+/t12-,13+,16+,17-,18+,19+,21+,22-,23+,24-,25-,26-/m0/s1
Standard InChI Key: VVCQEXQUFJCLNL-NKZMWONTSA-N
Associated Targets(Human)
HMC1 (49 Activities)
Molecule Features
| Natural Product: No | 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: 496.60 | Molecular Weight (Monoisotopic): 496.2672 | AlogP: 0.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 156.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: -0.14 | CX LogD: -0.14 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: 2.45 |
References
| 1. Kim YM, Ahn J, Chae HS, Choi YH, Kim J, Chin YW.. (2018) Two new lathyrane-type diterpenoid glycosides with IL-6 production inhibitory activity from the roots of Euphorbia kansui., 28 (7): [PMID:29525220] [10.1016/j.bmcl.2018.02.050] |
Source
Source(1):