ID: ALA5271993
Max Phase: Preclinical
Molecular Formula: C26H40O8
Molecular Weight: 480.60
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2CCC3[C@@](CC(=O)[C@@H]4C(C)(C)CCC[C@@]34CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(C2)[C@@H]1O
Standard InChI: InChI=1S/C26H40O8/c1-13-14-5-6-17-25(12-33-23-20(31)19(30)18(29)16(11-27)34-23)8-4-7-24(2,3)21(25)15(28)10-26(17,9-14)22(13)32/h14,16-23,27,29-32H,1,4-12H2,2-3H3/t14-,16-,17?,18-,19+,20-,21-,22-,23-,25-,26+/m1/s1
Standard InChI Key: NMWVJUWKOGFMOM-JZAJSHOQSA-N
Molecule Features
| Natural Product: Yes | 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: 480.60 | Molecular Weight (Monoisotopic): 480.2723 | AlogP: 0.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: 2.85 |
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):