ID: ALA5283246
Max Phase: Preclinical
Molecular Formula: C28H42O9
Molecular Weight: 522.64
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]3OC(C)=O)(C2)[C@@H]1O
Standard InChI: InChI=1S/C28H42O9/c1-14-16-6-7-19-27(13-35-25-22(36-15(2)30)21(33)20(32)18(12-29)37-25)9-5-8-26(3,4)23(27)17(31)11-28(19,10-16)24(14)34/h16,18-25,29,32-34H,1,5-13H2,2-4H3/t16-,18-,19?,20-,21+,22-,23-,24-,25-,27-,28+/m1/s1
Standard InChI Key: RKYXYZPNMDCHNU-IEPKRFQTSA-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: 522.64 | Molecular Weight (Monoisotopic): 522.2829 | AlogP: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: 2.92 |
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):