SID24841425

ID: ALA1601394

PubChem CID: 4475102

Max Phase: Preclinical

Molecular Formula: C21H20O10

Molecular Weight: 432.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12

Standard InChI:  InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2

Standard InChI Key:  MYXNWGACZJSMBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.1486   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -2.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5775   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 22  1  0
  2 15  1  0
  2 21  1  0
  3 13  1  0
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  6 18  2  0
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  9 26  1  0
 10 31  1  0
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 11 16  2  0
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 21 24  2  0
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 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601394

   5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Molecule Features

Natural Product: Yes

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: 432.38

Molecular Weight (Monoisotopic): 432.1056

AlogP: 0.09

#Rotatable Bonds: 3

Polar Surface Area: 181.05

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.14

CX Basic pKa: ┄

CX LogP: -0.05

CX LogD: -1.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays