| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
VIRIDOXIN B
ID: ALA464343
Max Phase: Preclinical
Molecular Formula: C34H52O6
Molecular Weight: 556.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
Standard InChI: InChI=1S/C34H52O6/c1-11-21(4)29(35)31(37)40-28-16-18-33(8)26(19-25-30(36)23(6)24(7)39-32(25)38-10)22(5)14-15-27(33)34(28,9)17-12-13-20(2)3/h13,21,26-29,35H,5,11-12,14-19H2,1-4,6-10H3/t21-,26+,27+,28-,29+,33+,34-/m0/s1
Standard InChI Key: SGDGQLAPFROPGA-BAIGPXBHSA-N
Associated Targets(non-human)
Leptinotarsa decemlineata 1161 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 556.78 | Molecular Weight (Monoisotopic): 556.3764 | AlogP: 7.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: 7.66 | CX LogD: 7.66 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: 2.43 |
References
| 1. Wilk W, Waldmann H, Kaiser M.. (2009) Gamma-pyrone natural products--a privileged compound class provided by nature., 17 (6): [PMID:19042133] [10.1016/j.bmc.2008.11.001] |
Source
Source(1):