| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA505923
Max Phase: Preclinical
Molecular Formula: C29H46O10
Molecular Weight: 554.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@@H]4O[C@@H](C(O)OC(C)=O)[C@H](O)[C@]4(O)OC(C)=O)[C@@H]3CC[C@@]2(C)O1
Standard InChI: InChI=1S/C29H46O10/c1-8-26(5)14-10-20-27(6)13-9-12-25(4,19(27)11-15-28(20,7)39-26)16-35-24-29(34,38-18(3)31)22(32)21(37-24)23(33)36-17(2)30/h8,19-24,32-34H,1,9-16H2,2-7H3/t19-,20+,21+,22-,23?,24+,25+,26+,27-,28+,29-/m0/s1
Standard InChI Key: AWXIPZFKVIDDNA-HIFGCTMYSA-N
Associated Targets(non-human)
Aggregatibacter actinomycetemcomitans 150 Activities
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: 554.68 | Molecular Weight (Monoisotopic): 554.3091 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.40 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: 2.67 |
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):