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1,2-O-distearoyl-3-O-(beta-D-glucopyranosyl)-rac-glycerol ID: ALA388539
PubChem CID: 511861
Max Phase: Preclinical
Molecular Formula: C45H86O10
Molecular Weight: 787.17
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
Standard InChI: InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38?,39-,42-,43+,44-,45-/m1/s1
Standard InChI Key: DCLTVZLYPPIIID-BOFZLWKYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 787.17Molecular Weight (Monoisotopic): 786.6221AlogP: 9.78#Rotatable Bonds: 39Polar Surface Area: 151.98Molecular Species: NEUTRALHBA: 10HBD: 4#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.21CX Basic pKa: ┄CX LogP: 12.01CX LogD: 12.01Aromatic Rings: ┄Heavy Atoms: 55QED Weighted: 0.04Np Likeness Score: 0.82
References 1. Cateni F, Bonivento P, Procida G, Zacchigna M, Gabrielli Favretto L, Scialino G, Banfi E.. (2007) Chemoenzymatic synthesis and antimicrobial activity evaluation of monoglucosyl diglycerides., 15 (2): [PMID:17088068 ] [10.1016/j.bmc.2006.10.045 ] 2. Cateni F, Bonivento P, Procida G, Zacchigna M, Scialino G, Banfi E.. (2007) Chemoenzymatic synthesis and in vitro studies on the hydrolysis of antimicrobial monoglycosyl diglycerides by pancreatic lipase., 17 (7): [PMID:17270436 ] [10.1016/j.bmcl.2007.01.019 ] 3. Takakusagi Y, Takakusagi K, Ida N, Takami M, Matsumoto Y, Kusayanagi T, Nakabayashi T, Aoki S, Murata H, Ohta K, Sugawara F, Sakaguchi K. (2011) Binding region and interaction properties of sulfoquinovosylacylglycerol (SQAG) with human vascular endothelial growth factor 165 revealed by biosensor-based assays, 2 (12): [10.1039/C1MD00180A ]
