ID: ALA1808109
Max Phase: Preclinical
Molecular Formula: C22H38O10
Molecular Weight: 462.54
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Linalool-3-Rutinoside
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C22H38O10/c1-6-22(5,9-7-8-11(2)3)32-21-19(28)17(26)15(24)13(31-21)10-29-20-18(27)16(25)14(23)12(4)30-20/h6,8,12-21,23-28H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1
Standard InChI Key: SZTBSKBBYWJFEJ-SAAKKPFCSA-N
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: 462.54 | Molecular Weight (Monoisotopic): 462.2465 | AlogP: -0.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 158.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.92 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: 0.15 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 2.31 |
References
| 1. Dixit P, Khan MP, Swarnkar G, Chattopadhyay N, Maurya R.. (2011) Osteogenic constituents from Pterospermum acerifolium Willd. flowers., 21 (15): [PMID:21719287] [10.1016/j.bmcl.2011.05.087] |
Source
Source(1):