| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470993
Max Phase: Preclinical
Molecular Formula: C21H34O3
Molecular Weight: 334.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(C[C@H]2C1=O)C[C@@]4(C)O
Standard InChI: InChI=1S/C21H34O3/c1-18(2)9-5-6-16(22)20(4)14(17(18)23)11-21-10-13(7-8-15(20)21)19(3,24)12-21/h13-16,22,24H,5-12H2,1-4H3/t13-,14+,15+,16+,19-,20-,21-/m1/s1
Standard InChI Key: ZQLRVDWTYRZNCL-IENALNPRSA-N
Associated Targets(non-human)
Pieris brassicae 110 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 334.50 | Molecular Weight (Monoisotopic): 334.2508 | AlogP: 3.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 2.88 |
References
| 1. Li CH, Zhang JY, Zhang XY, Li SH, Gao JM.. (2019) An overview of grayanane diterpenoids and their biological activities from the Ericaceae family in the last seven years., 166 [PMID:30739823] [10.1016/j.ejmech.2019.01.079] |
Source
Source(1):