methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglate

ID: ALA2332222

PubChem CID: 71658233

Max Phase: Preclinical

Molecular Formula: C29H28O9

Molecular Weight: 520.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1[C@@H](O)[C@@]2(OC)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1

Standard InChI Key:  LRAANIDQMLMHFL-IDAMAFBJSA-N

Molfile:  

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M  END

Associated Targets(Human)

RELA Tchem Nuclear factor NF-kappa-B p65 subunit (627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 520.53Molecular Weight (Monoisotopic): 520.1733AlogP: 3.51#Rotatable Bonds: 6
Polar Surface Area: 101.91Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.22CX Basic pKa: CX LogP: 3.32CX LogD: 3.32
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.49Np Likeness Score: 1.44

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source