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3,6-O,O-dibenzoylswietenolide ID: ALA2271728
PubChem CID: 76308827
Max Phase: Preclinical
Molecular Formula: C41H42O10
Molecular Weight: 694.78
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@H](C(=O)Oc1ccccc1)[C@H]1C(C)(C)[C@H](C(=O)Oc2ccccc2)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
Standard InChI: InChI=1S/C41H42O10/c1-39(2)32(38(46)50-25-14-10-7-11-15-25)27-20-26-28(16-18-40(3)29(26)21-30(42)51-35(40)23-17-19-48-22-23)41(4,34(27)43)33(39)31(36(44)47-5)37(45)49-24-12-8-6-9-13-24/h6-15,17,19,22,27-28,31-33,35H,16,18,20-21H2,1-5H3/t27-,28-,31+,32-,33-,35-,40+,41+/m0/s1
Standard InChI Key: NPGNRFYJPKQNMT-JSIUDFMWSA-N
Molfile:
RDKit 2D
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M END 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: 694.78Molecular Weight (Monoisotopic): 694.2778AlogP: 6.85#Rotatable Bonds: 7Polar Surface Area: 135.41Molecular Species: NEUTRALHBA: 10HBD: ┄#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 6.68CX LogD: 6.68Aromatic Rings: 3Heavy Atoms: 51QED Weighted: 0.11Np Likeness Score: 1.57
References 1. Fowles R, Mootoo B, Ramsewak R, Khan A, Ramsubhag A, Reynolds W, Nair M.. (2010) Identification of new limonoids from Swietenia and their biological activity against insects., 66 (12): [PMID:20799251 ] [10.1002/ps.2013 ]