| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274091
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1O)[C@@H](C(C)C)CC[C@H]2C
Standard InChI: InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3/t10-,12-/m1/s1
Standard InChI Key: YXYMGKMWKSMRAB-ZYHUDNBSSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 4.34 | #Rotatable Bonds: 1 |
| 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: 10.86 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: 1.09 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):