| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178578
Max Phase: Preclinical
Molecular Formula: C15H15NO6
Molecular Weight: 305.29
Associated Items:
Representations
Canonical SMILES: O=C1O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2[nH]c3ccccc3c21
Standard InChI: InChI=1S/C15H15NO6/c17-5-8-11(18)12(19)14-13(21-8)10-9(15(20)22-14)6-3-1-2-4-7(6)16-10/h1-4,8,11-14,16-19H,5H2/t8-,11-,12+,13-,14+/m1/s1
Standard InChI Key: KHNCEVYHKQKUDS-HRNXZZBMSA-N
Associated Targets(non-human)
Danio rerio 3092 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: 305.29 | Molecular Weight (Monoisotopic): 305.0899 | AlogP: -0.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 112.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: -0.44 | CX LogD: -0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: 1.72 |
References
| 1. Zhang D, Li Y, Li X, Han X, Wang Z, Zhang W, Dou B, Lu Z, Li P, Li G.. (2022) Neopetrosins A-D and Haliclorensin D, Indole-C-Mannopyranosides and a Diamine Alkaloid Isolated from the South China Sea Marine Sponge Neopetrosia chaliniformis., 85 (6.0): [PMID:35650516] [10.1021/acs.jnatprod.2c00292] |
Source
Source(1):