21722022
  Mrv2104 01252308222D          

 37 40  0  0  0  0            999 V2000
    4.2364   -2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    4.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533    3.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -3.6146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -3.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -2.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -2.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    3.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  1  0  0  0
  2 21  1  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
 10 28  1  0  0  0  0
 10 36  1  0  0  0  0
 11 34  1  0  0  0  0
 11 37  1  0  0  0  0
 12 32  1  0  0  0  0
 13 31  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002572

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C2=C(OC(C3=CC(O)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=C(OC)C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/s2

> <INCHI_KEY>
YIDAQAJEKNRLJS-ABCAPQCDNA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.415

> <EXACT_MASS>
522.100955388

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00048075456833096813

> <JCHEM_AVERAGE_POLARIZABILITY>
48.961812201892045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.16366203233333312

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.909949929473681

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972222395546826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975281591

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
120.08839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$