| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176586
Max Phase: Preclinical
Molecular Formula: C25H35NO5
Molecular Weight: 429.56
Associated Items:
Representations
Canonical SMILES: C=C(C(C)=O)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
Standard InChI: InChI=1S/C25H35NO5/c1-15(10-9-11-16(2)14-17(3)22(28)18(4)20(6)27)12-13-21-19(5)23(29)24(30-7)25(26-21)31-8/h9,11-12,14,17,22,28H,4,10,13H2,1-3,5-8H3,(H,26,29)/b11-9+,15-12+,16-14+/t17-,22-/m1/s1
Standard InChI Key: BSIOVOWVZYLOAC-WEXNVVRMSA-N
Associated Targets(Human)
OS-RC-2 487 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: 429.56 | Molecular Weight (Monoisotopic): 429.2515 | AlogP: 4.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 1.94 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: 1.65 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):