| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514335
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCCC(C)(C)C(=O)[C@@H]1C3
Standard InChI: InChI=1S/C21H32O2/c1-13-10-21-11-14(13)7-8-16(21)20(4)15(12-21)18(23)19(2,3)9-5-6-17(20)22/h10,14-17,22H,5-9,11-12H2,1-4H3/t14-,15+,16+,17+,20-,21-/m1/s1
Standard InChI Key: VDNJKRMUWMVLRX-QBUOIHNDSA-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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 4.52 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: 2.53 |
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):