3,4,5-trihydroxyphenethyl alcohol

ID: ALA2281937

Cas Number: 134695-79-7

PubChem CID: 20697242

Max Phase: Preclinical

Molecular Formula: C8H10O4

Molecular Weight: 170.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCc1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C8H10O4/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,9-12H,1-2H2

Standard InChI Key:  BKCBZRVGJIVNRL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.5961   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -5.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -5.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -3.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  7  9  1  0
  6 10  1  0
  5 11  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281937

   3,4,5-TRIHYDROXYPHENETHYL ALCOHOL

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 170.16

Molecular Weight (Monoisotopic): 170.0579

AlogP: 0.34

#Rotatable Bonds: 2

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.09

CX Basic pKa: ┄

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.48

Np Likeness Score: 1.30

References

1. Barontini M, Proietti Silvestri I, Nardi V, Crisante F, Pepe G, Pari L, Gallucci F, Bovicelli P, Righi G.  (2013)  Synthesis and biological evaluation of gallic acid analogs,  22  (2): [10.1007/s00044-012-0052-8]

Source

Source(1):

• Scientific Literature