(2R,3R)-2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-chroman-4-one

ID: ALA1159406

PubChem CID: 46905080

Max Phase: Preclinical

Molecular Formula: C21H22O11

Molecular Weight: 450.40

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1OC(O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17-,18-,19-,20+,21?/m1/s1

Standard InChI Key:  ZROGCCBNZBKLEL-WBNVVMBESA-N

Molfile:  

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M  END

Associated Targets(Human)

CSNK2B Tbio Casein kinase II (1406 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: 450.40Molecular Weight (Monoisotopic): 450.1162AlogP: 0.04#Rotatable Bonds: 3
Polar Surface Area: 186.37Molecular Species: NEUTRALHBA: 11HBD: 7
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.74CX Basic pKa: CX LogP: 1.09CX LogD: 0.93
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.31Np Likeness Score: 2.51

References

1. Ishibashi M, Oda H, Mitamura M, Okuyama E, Komiyama K, Kawaguchi K, Watanabe T, de Mello Alves S, Maekawa T, Ohtsuki K..  (1999)  Casein kinase II inhibitors isolated from two Brazilian plants Hymenaea parvifolia and Wulffia baccata.,  (15): [PMID:10465536] [10.1016/s0960-894x(99)00351-0]

Source