| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA462755
Max Phase: Preclinical
Molecular Formula: C20H26O4
Molecular Weight: 330.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@H]4C(=O)O[C@@H]([C@H](O)[C@@H]12)[C@@H]43
Standard InChI: InChI=1S/C20H26O4/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-23-12)13-14(11)16(24-18(13)22)15(21)17(19)20/h5,8,11,13-17,21H,4,6-7,9H2,1-3H3/t11-,13+,14+,15-,16+,17-,20+/m0/s1
Standard InChI Key: SLQBIDDHFBPWST-GJIQRYNMSA-N
Associated Targets(non-human)
Sorghum bicolor 347 Activities
Cucumis sativus 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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: 330.42 | Molecular Weight (Monoisotopic): 330.1831 | AlogP: 3.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 3.14 |
References
| 1. Demuner AJ, de Almeida Barbosa LC, Veloso DP, Alves DLF, Howarth OW. (1996) Structure and Plant Growth Regulatory Activity of New Diterpenes from Pterodon polygalaeflorus , 59 (8): [10.1021/np960140f] |
Source
Source(1):