Dihydromyricetin 3-O-rhamnoside
  Mrv2104 06072104322D          

 33 36  0  0  0  0            999 V2000
   -0.2597   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5980   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5980   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 17  1  0  0  0  0
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  7 19  1  0  0  0  0
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 19 27  1  0  0  0  0
  4 28  1  0  0  0  0
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  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001761

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3

> <INCHI_KEY>
QMGYCEQXKDMHDB-UHFFFAOYNA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19307285012603903

> <JCHEM_AVERAGE_POLARIZABILITY>
43.921036775689885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.7888932673333328

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753559218647172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720757334608036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121828750004235

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
107.4594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$