3-O-Propyldiorcinol

ID: ALA2332628

PubChem CID: 71665420

Max Phase: Preclinical

Molecular Formula: C17H20O3

Molecular Weight: 272.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-O-Propyldiorcinol | 3-O-Propyldiorcinol|CHEMBL2332628

Canonical SMILES:  CCCOc1cc(C)cc(Oc2cc(C)cc(O)c2)c1

Standard InChI:  InChI=1S/C17H20O3/c1-4-5-19-15-7-13(3)9-17(11-15)20-16-8-12(2)6-14(18)10-16/h6-11,18H,4-5H2,1-3H3

Standard InChI Key:  DWHQJDOAZAHZBC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6569  -22.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556  -22.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705  -23.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870  -22.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840  -22.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687  -21.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970  -21.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129  -22.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127  -22.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279  -23.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417  -22.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360  -22.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202  -21.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703  -24.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306  -24.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474  -21.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423  -21.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414  -20.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3529  -20.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703  -20.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 10 15  1  0
 12 16  1  0
  1 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2332628

   3-O-Propyldiorcinol

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: 272.34

Molecular Weight (Monoisotopic): 272.1412

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.22

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: 0.04

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

Source

Source(1):

• Scientific Literature