| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA508686
Max Phase: Preclinical
Molecular Formula: C32H52O5
Molecular Weight: 516.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H]([C@H](O)C=C3C[C@@H](O)CC[C@@]32CO)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C
Standard InChI: InChI=1S/C32H52O5/c1-17(2)19(4)30(6)15-26(30)18(3)23-8-9-24-29-25(14-28(31(23,24)7)37-20(5)34)32(16-33)11-10-22(35)12-21(32)13-27(29)36/h13,17-19,22-29,33,35-36H,8-12,14-16H2,1-7H3/t18-,19+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32+/m0/s1
Standard InChI Key: YRZCADRKQLYEGU-YRMWXLKQSA-N
Associated Targets(non-human)
Microbotryum violaceum 192 Activities
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: 516.76 | Molecular Weight (Monoisotopic): 516.3815 | AlogP: 5.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: 3.17 |
References
| 1. Wright AD, Goclik E, König GM.. (2003) Oxygenated analogues of gorgosterol and ergosterol from the soft coral Capnella lacertiliensis., 66 (2): [PMID:12608844] [10.1021/np0200111] |
Source
Source(1):