caviunin 7-O-beta-D-glucopyranoside
ID: ALA1945736
Chembl Id: CHEMBL1945736
PubChem CID: 57390787
Max Phase: Preclinical
Molecular Formula: C25H28O13
Molecular Weight: 536.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1OC
Standard InChI: InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1
Standard InChI Key: AMUAOTIJXYEFIP-VIUVDTKASA-N
Alternative Forms
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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 536.49 | Molecular Weight (Monoisotopic): 536.1530 | AlogP: 0.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 186.74 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.85 | CX Basic pKa: ┄ | CX LogP: 0.48 | CX LogD: 0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: 1.75 |
References
| 1. Dixit P, Chillara R, Khedgikar V, Gautam J, Kushwaha P, Kumar A, Singh D, Trivedi R, Maurya R.. (2012) Constituents of Dalbergia sissoo Roxb. leaves with osteogenic activity., 22 (2): [PMID:22212722] [10.1016/j.bmcl.2011.12.036] |
Source
Source(1):