| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA517445
Max Phase: Preclinical
Molecular Formula: C20H28O5
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@H](C(=O)O)[C@@H]3[C@@H](O)[C@H](O)[C@@H]12
Standard InChI: InChI=1S/C20H28O5/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-25-12)13(18(23)24)14(11)15(21)16(22)17(19)20/h5,8,11,13-17,21-22H,4,6-7,9H2,1-3H3,(H,23,24)/t11-,13+,14+,15+,16-,17-,20+/m0/s1
Standard InChI Key: GHQBUKANOGSFQS-WENPLGDPSA-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: 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: 348.44 | Molecular Weight (Monoisotopic): 348.1937 | AlogP: 2.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.90 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.71 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: -0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: 2.67 |
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):