| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456518
Max Phase: Preclinical
Molecular Formula: C20H30O5
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CO)CCC[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@H](O)[C@@H]12
Standard InChI: InChI=1S/C20H30O5/c1-18(10-21)6-4-7-19(2)12-9-13-11(5-8-25-13)20(3,24)14(12)15(22)16(23)17(18)19/h5,8,12,14-17,21-24H,4,6-7,9-10H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,20+/m0/s1
Standard InChI Key: QNPNAWLXZOMOPO-ZBAXNBQHSA-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: 350.46 | Molecular Weight (Monoisotopic): 350.2093 | AlogP: 1.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: 3.03 |
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):