Mrv1652303192001573D          

 42 46  0  0  0  0            999 V2000
    0.4273   -2.1347   -0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0286   -3.4484   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -3.7619   -2.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6192   -4.9701   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -6.0047   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.6213   -3.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5618   -3.1100   -4.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.5183   -2.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5517   -0.3895   -3.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2280   -1.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772    0.0934   -0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    0.4548    0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4022    1.3749    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    2.4711    1.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8038    3.2194    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    2.3867    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    2.1133    1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4787    3.2632    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.0258    0.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4771   -0.1358    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    0.7940   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9108    1.8485   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -1.9286    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -2.9264    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -3.9883    1.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -2.8850    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.8168    3.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -1.8431    4.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.8378    2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.8861    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.0787    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    1.1059    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1801    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.2090    3.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.3133    4.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    2.1383   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    3.1493    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    4.0683   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    3.9875   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    4.8807   -2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    2.9641   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.0740   -1.3188 C   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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 10  1  1  0  0  0  0
 21 12  1  0  0  0  0
 30 23  1  0  0  0  0
 42 36  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000791

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHI_KEY>
FYTOTHFWELWOCG-FIPOCJBLSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79581056361333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.821467417

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001030768892706

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1726527597919185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256107289807

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
138.44549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000791

> <GENERIC_NAME>
2"-o-Glucopyranosylvitexin

$$$$