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:  

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M  END

Alternative Forms

Associated Targets(non-human)

Spodoptera frugiperda (784 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 694.78Molecular Weight (Monoisotopic): 694.2778AlogP: 6.85#Rotatable Bonds: 7
Polar Surface Area: 135.41Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 6.68CX LogD: 6.68
Aromatic 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]

Source