| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3582092
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)/C=C/CC1(C)C2CC3C(C2)C31C
Standard InChI: InChI=1S/C15H24O/c1-13(2,16)6-5-7-14(3)10-8-11-12(9-10)15(11,14)4/h5-6,10-12,16H,7-9H2,1-4H3/b6-5+
Standard InChI Key: OHRVTGGRAFBYNX-AATRIKPKSA-N
Associated Targets(non-human)
Streptococcus oralis 178 Activities
Streptococcus sobrinus 228 Activities
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Porphyromonas gingivalis 651 Activities
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Streptococcus mutans 2687 Activities
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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: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 3.14 |
References
| 1. Kubo M, Nishikawa Y, Harada K, Oda M, Huang JM, Domon H, Terao Y, Fukuyama Y.. (2015) Tetranorsesquiterpenoids and Santalane-Type Sesquiterpenoids from Illicium lanceolatum and Their Antimicrobial Activity against the Oral Pathogen Porphyromonas gingivalis., 78 (6): [PMID:25970656] [10.1021/acs.jnatprod.5b00237] |
Source
Source(1):