| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270843
Max Phase: Preclinical
Molecular Formula: C28H42O8
Molecular Weight: 506.64
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)OC[C@@]1(CC)[C@@H]2[C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@H]3[C@@]3(CC[C@@H]21)CO3
Standard InChI: InChI=1S/C28H42O8/c1-5-7-8-9-10-11-22(31)34-16-27(6-2)21-12-13-28(17-35-28)25-23(24(21)27)20(14-32-18(3)29)15-33-26(25)36-19(4)30/h15,21,23-26H,5-14,16-17H2,1-4H3/t21-,23+,24-,25-,26+,27+,28+/m0/s1
Standard InChI Key: XZYJVKRQLAPZGI-FMIOZAHBSA-N
Associated Targets(non-human)
P388 20296 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 506.64 | Molecular Weight (Monoisotopic): 506.2880 | AlogP: 4.69 | #Rotatable Bonds: 12 |
| Polar Surface Area: 100.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: 1.96 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):