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4-(3-hydroxy-5-methoxyphenethyl)benzene-1,2-diol

ID: ALA5281499

Max Phase: Preclinical

Molecular Formula: C15H16O4

Molecular Weight: 260.29

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(O)cc(CCc2ccc(O)c(O)c2)c1

Standard InChI:  InChI=1S/C15H16O4/c1-19-13-7-11(6-12(16)9-13)3-2-10-4-5-14(17)15(18)8-10/h4-9,16-18H,2-3H2,1H3

Standard InChI Key:  XDHPAQIZOIVINE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.2736   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
  3 15  1  0
  2 16  1  0
 11 17  1  0
 13 18  1  0
 18 19  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5281499

    ---

Associated Targets(Human)

AKR1B1 Tclin Aldose reductase (1404 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 260.29Molecular Weight (Monoisotopic): 260.1049AlogP: 2.60#Rotatable Bonds: 4
Polar Surface Area: 69.92Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.24CX Basic pKa: CX LogP: 3.44CX LogD: 3.44
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.74Np Likeness Score: 0.95

References

1. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L..  (2020)  Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species.,  204  [PMID:32711292] [10.1016/j.ejmech.2020.112530]

Source