Poncirin
  Mrv2104 06072104222D          

 42 46  0  0  1  0            999 V2000
    8.2334    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0887   -2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3742   -4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.9071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0547   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.6696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3742   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032   -0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2321   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2321    0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.8054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8032    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3742    0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.6696    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  6  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000397

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

> <INCHI_KEY>
NLAWPKPYBMEWIR-YZOWQMJMSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.566

> <EXACT_MASS>
594.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02246312147192433

> <JCHEM_AVERAGE_POLARIZABILITY>
59.329417106924645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.010991665999998873

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100175658536575

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.63889578238621

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339441

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
138.78610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$