Mrv2104 06072104302D          

 57 65  0  0  0  0            999 V2000
    1.0549   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    2.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6962    0.9804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6514   -0.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3769    1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    1.4851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6767   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.2565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5121    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    1.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1376   -4.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    3.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -3.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    4.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    2.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 21  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  7  2  0  0  0  0
 23  8  1  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  2  0  0  0  0
 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  6  0  0  0
 34 20  1  6  0  0  0
 35 22  1  1  0  0  0
 35 33  1  0  0  0  0
 36 29  2  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 38 31  1  0  0  0  0
 38 33  1  0  0  0  0
 39 32  2  0  0  0  0
 39 37  1  0  0  0  0
 40 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 21  1  6  0  0  0
 42 37  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 51 42  1  0  0  0  0
 33 52  1  1  0  0  0
 34 53  1  1  0  0  0
 35 54  1  6  0  0  0
 37 55  1  6  0  0  0
 40 56  1  1  0  0  0
 42 57  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001565

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(OC2=C3C4=C(C(O)=C2)[C@]([H])(C2=CC=C(O)C=C2)[C@@]([H])(C2=CC(O)=CC(O)=C2)[C@]4([H])[C@]([H])(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)[C@@]13[H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/s2

> <INCHI_KEY>
QDEHKEFWCRAFDN-RJPPMVDKNA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0387395761571972

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0647351454579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
7.8722581356666685

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203554945367776

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795628335225938

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453815041176258

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
190.52600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <JCHEM_VEBER_RULE>
0

$$$$