Miyabenol C
  Mrv2104 06072104222D          

 51 58  0  0  1  0            999 V2000
    7.4999  -24.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721  -25.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133  -25.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787  -26.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198  -26.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971  -26.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557  -26.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899  -26.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600  -26.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9911  -25.4001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7908  -25.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518  -24.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536  -24.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286  -24.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912  -23.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964  -23.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431  -23.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186  -23.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375  -24.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131  -24.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701  -23.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460  -23.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514  -23.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756  -23.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572  -24.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980  -25.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750  -25.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015  -25.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832  -25.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497  -26.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726  -26.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157  -27.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477  -25.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835  -22.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137  -23.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549  -23.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279  -23.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579  -23.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602  -22.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904  -21.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184  -21.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859  -22.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161  -21.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657  -27.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141  -27.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937  -28.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242  -29.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076  -29.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796  -28.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004  -27.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485  -20.6789    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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 13  1  1  0  0  0
  1 37  2  0  0  0  0
 37 38  1  0  0  0  0
 40 39  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  2  0  0  0  0
 42 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 45  1  0  0  0  0
 44 50  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
  9 44  1  6  0  0  0
 41 51  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000342

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38?,40-,41?,42+/m0/s1

> <INCHI_KEY>
RKFYYCKIHVEWHX-ZSIDMBOMSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09369058717635603

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6890349509129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
8.518598053666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.825105817220294

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.42129146856062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904847081821337

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
192.62349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$