ID: ALA3331544
Max Phase: Preclinical
Molecular Formula: C33H54O9
Molecular Weight: 594.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Standard InChI: InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-/m1/s1
Standard InChI Key: DQGDIBFTBNPWKO-YPOSEEEYSA-N
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: 594.79 | Molecular Weight (Monoisotopic): 594.3768 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 138.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: 3.00 |
References
| 1. Lee CL, Hwang TL, Yang JC, Cheng HT, He WJ, Yen CT, Kuo CL, Chen CJ, Chang WY, Wu YC.. (2014) Anti-Inflammatory Spirostanol and Furostanol Saponins from Solanum macaonense., 77 (8): [PMID:25036668] [10.1021/np500057b] |
Source
Source(1):