ID: ALA4545902
Chembl Id: CHEMBL4545902
PubChem CID: 132519888
Max Phase: Preclinical
Molecular Formula: C18H30O2
Molecular Weight: 278.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12
Standard InChI: InChI=1S/C18H30O2/c1-13-8-10-18(4)15(12-19)6-5-7-16(18)17(13,3)11-9-14(2)20/h6,13,16,19H,5,7-12H2,1-4H3/t13-,16-,17+,18+/m1/s1
Standard InChI Key: PXRMRTBZBVLHPQ-ZSGPHXLJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 278.44 | Molecular Weight (Monoisotopic): 278.2246 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 3.19 |
| 1. Luo G, Ye Q, Du B, Wang F, Zhang GL, Luo Y.. (2016) Iridoid Glucosides and Diterpenoids from Caryopteris glutinosa., 79 (4): [PMID:26900877] [10.1021/acs.jnatprod.5b00946] |
Source(1):
