| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SAGITTINE G
ID: ALA479284
Max Phase: Preclinical
Molecular Formula: C20H32O3
Molecular Weight: 320.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): sagittine G
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)C(=O)O)C1
Standard InChI: InChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1
Standard InChI Key: MXGSLCNVYMDELJ-MRLXWHFUSA-N
Associated Targets(non-human)
Aggregatibacter actinomycetemcomitans 150 Activities
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: 320.47 | Molecular Weight (Monoisotopic): 320.2351 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.67 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 1.72 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 2.93 |
References
| 1. Liu XT, Pan Q, Shi Y, Williams ID, Sung HH, Zhang Q, Liang JY, Ip NY, Min ZD.. (2006) ent-rosane and labdane diterpenoids from Sagittaria sagittifolia and their antibacterial activity against three oral pathogens., 69 (2): [PMID:16499326] [10.1021/np050479e] |
Source
Source(1):