4,4'-dihydroxy-3,3'-dimethoxybenzophenone

ID: ALA4527448

PubChem CID: 15740213

Max Phase: Preclinical

Molecular Formula: C15H14O5

Molecular Weight: 274.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2ccc(O)c(OC)c2)ccc1O

Standard InChI:  InChI=1S/C15H14O5/c1-19-13-7-9(3-5-11(13)16)15(18)10-4-6-12(17)14(8-10)20-2/h3-8,16-17H,1-2H3

Standard InChI Key:  OKLYRUHUWRVLPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.2025   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094  -11.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191  -10.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -9.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -9.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -9.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -9.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933  -11.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -9.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -9.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -8.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314  -10.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398  -11.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412   -9.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -9.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566   -9.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567  -11.0488    0.0000 O   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
  1  7  1  0
  7  8  1  0
  2  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527448

   4,4'-Dihydroxy-3,3'-dimethoxybenzophenone

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 274.27

Molecular Weight (Monoisotopic): 274.0841

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: 0.22

References

1. Li X, Qiao Y, Wang X, Ma R, Li T, Zhang Y, Borris RP..  (2019)  Dihydrophenanthrenes from Juncus effusus as Inhibitors of OAT1 and OAT3.,  82  (4): [PMID:30892891] [10.1021/acs.jnatprod.8b00888]

Source

Source(1):

• Scientific Literature