| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271075
Max Phase: Preclinical
Molecular Formula: C31H42O8
Molecular Weight: 542.67
Associated Items:
Representations
Canonical SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@H]1COC(=O)C1)C(=O)[C@H](C)CC2(C)C)c1cccc(O)c1
Standard InChI: InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19-,20+,23+,24-,26-,28+,31-/m0/s1
Standard InChI Key: RYBYHPJXPIRVFK-ZLICLUPHSA-N
Associated Targets(non-human)
L1210 27553 Activities
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: 542.67 | Molecular Weight (Monoisotopic): 542.2880 | AlogP: 4.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.62 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: 1.66 |
References
| 1. Morishita M, Hada K, Kita M, Nishikawa T.. (2023) The Asymmetric Total Synthesis and Configuration Confirmation of Aplysiaenal and Nhatrangin A, Truncated Derivatives of Aplysiatoxin and Oscillatoxin., 86 (4): [PMID:36999535] [10.1021/acs.jnatprod.3c00077] |
Source
Source(1):