3D structure for 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one (DB02639)

87330
  -OEChem-03072012183D

42 44  0     1  0  0  0  0  0999 V2000
   -1.9926   -0.8395   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.9872    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    1.3692   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -1.0584    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.7126   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -3.3488    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.4884   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -2.6888   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    0.8464    0.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2511   -0.6807    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1258    1.3074   -0.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8606   -1.3203    0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7937    0.5750   -0.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9159   -2.8395    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    0.9582    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -0.2390    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.1291    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.9102    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.2461    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    2.1061    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.8102    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.3844   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980    2.0354    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -1.6130   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.2445    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -1.0310   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.1184   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0883    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.8343   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -3.2915    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -3.1412   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.1777    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.7632    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    2.8837    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.9724   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -1.1682   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.0675    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    3.0419    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.4949   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.8117    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    2.4667    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.7916   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YUDPTGPSBJVHCN-JZYAIQKZSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
YUDPTGPSBJVHCN-JZYAIQKZSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2328363798869176e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90882805786623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48887919466666657

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791017136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013446118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
79.95589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one (DB02639)

Structure for 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one (DB02639)