ID: ALA3329800
Max Phase: Preclinical
Molecular Formula: C44H74O18
Molecular Weight: 891.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
Standard InChI: InChI=1S/C44H74O18/c1-19(16-56-39-36(53)34(51)33(50)30(15-45)60-39)6-11-44(55-5)20(2)31-29(62-44)14-24-22-13-28(25-12-21(46)7-9-42(25,3)23(22)8-10-43(24,31)4)59-41-37(54)38(27(48)18-58-41)61-40-35(52)32(49)26(47)17-57-40/h19-41,45-54H,6-18H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44-/m1/s1
Standard InChI Key: JDUFBRHDOKUILI-CNFRJMSKSA-N
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: 891.06 | Molecular Weight (Monoisotopic): 890.4875 | AlogP: -0.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 276.14 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.78 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.11 | Np Likeness Score: 2.34 |
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):