Mrv2104 06072104213D          

 43 48  0  0  0  0            999 V2000
    4.9892   -0.2373    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.1952    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.9634    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.8615    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.2246    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.2753   -4.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.8748   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.9836   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.6866   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -0.8313    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.1692    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.1436   -3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1959   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    0.0481    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    2.4767   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.5344    2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.1389   -3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6647   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.2315    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.8596    3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.4562   -2.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379   -0.7363   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.8686   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    0.3852   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.7447   -1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4968    1.1420    4.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.7662    0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3364   -1.2459   -1.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6871   -0.8869    0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4196    0.2018   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.2820   -4.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.4964    4.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    3.4904   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.7042    3.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.2818   -3.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.9605   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.9408    5.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    3.2388    3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.9298   -3.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    1.7544    5.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.9777    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -0.4607   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0933   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 28 10  1  1  0  0  0
 29 11  1  1  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  6  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  6  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  1  0  0  0
 28 43  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000284

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/s2

> <INCHI_KEY>
ZYDDITZPGFXQSD-BPWZFFQGNA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06428935002479846

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27116490265608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.812179691999999

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074305970542673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56418332061728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176560376570384

> <JCHEM_POLAR_SURFACE_AREA>
240.98999999999995

> <JCHEM_REFRACTIVITY>
148.48890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$