ETHYL BETULINATE
ID: ALA2296645
Max Phase: Preclinical
Molecular Formula: C32H52O3
Molecular Weight: 484.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C32H52O3/c1-9-35-27(34)32-17-12-21(20(2)3)26(32)22-10-11-24-29(6)15-14-25(33)28(4,5)23(29)13-16-31(24,8)30(22,7)18-19-32/h21-26,33H,2,9-19H2,1,3-8H3/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1
Standard InChI Key: OXWLZVSYHCZISK-BWXYOZBYSA-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: 484.77 | Molecular Weight (Monoisotopic): 484.3916 | AlogP: 7.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: 2.81 |
References
| 1. Shahlaei M, Ghanadian SM, Ayatollahi AM, Mesaik MA, Abdalla OM, Afsharypour S, Rabbani M. (2013) Molecular modeling, structure activity relationship and immunomodulatory properties of some lupeol derivatives, 22 (4): [10.1007/s00044-012-0183-y] |
Source
Source(1):