Mrv1652303192001323D          

 42 46  0  0  0  0            999 V2000
   -5.2666    1.5339   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    0.3839   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831    1.5374   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    0.3805   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    0.8408   -3.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.4661   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.8498    3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -1.3593   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    0.9665   -2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082    0.9713   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.7459   -4.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    0.5584   -3.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    0.8422   -2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.4592   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.0803    2.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7920   -1.6472    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3883    0.6456   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.5507   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -1.3618    2.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5545   -1.1310    1.5278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1502   -1.0809    2.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5266    0.3759    1.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9841   -0.0842    0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0251    0.7269    1.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9671    0.6451   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    0.5904    0.7596 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3472    0.1696    0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0631    0.2232    5.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -2.0072   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8301    0.9618   -2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.7500   -5.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.5553   -4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -1.8808    4.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.5768    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -2.2737    1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    0.8111    2.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.8745    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.0401    2.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.7452   -1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.3883    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    0.3535    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -1.2232    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  2  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 25  1  0  0  0  0
 18 25  2  0  0  0  0
 26 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 33  1  1  0  0  0
 20 22  1  0  0  0  0
 20 34  1  6  0  0  0
 21 23  1  0  0  0  0
 21 35  1  6  0  0  0
 22 24  1  0  0  0  0
 22 36  1  1  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  1  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000343

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16-,19+,20+,21-,22-,23+,24-,26-,27+/m0/s1

> <INCHI_KEY>
HHRPSKAYQPDDGQ-MYGKGALCSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.77827298432602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-2.3186998646666668

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.73865897407674

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.241274175611466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308973947177

> <JCHEM_POLAR_SURFACE_AREA>
256.2899999999999

> <JCHEM_REFRACTIVITY>
138.17659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000343

> <GENERIC_NAME>
Vitexin-7-o-(6'-glucoside)

$$$$