
 Kuwanone H

100105  0  0  0  0  0  0  0  0999 V2000
    1.4634    0.9387    2.4682 C   0  0  0  0  0
    2.6330    0.7212    1.5489 C   0  0  0  0  0
    3.2209    1.7446    0.9087 C   0  0  0  0  0
    4.3895    1.5902   -0.0362 C   0  0  0  0  0
    5.2103    0.3027    0.2294 C   0  0  0  0  0
    4.4274   -0.9647    0.6615 C   0  0  0  0  0
    3.0656   -0.7068    1.3666 C   0  0  0  0  0
    5.3128   -1.8814    1.5233 C   0  0  0  0  0
    5.6983   -1.5501    2.8356 C   0  0  0  0  0
    6.4969   -2.4005    3.6022 C   0  0  0  0  0
    6.9241   -3.6013    3.0492 C   0  0  0  0  0
    6.5706   -3.9536    1.7531 C   0  0  0  0  0
    5.7689   -3.0997    0.9920 C   0  0  0  0  0
    7.6995   -4.4728    3.7562 O   0  0  0  0  0
    5.2748   -0.3659    3.3728 O   0  0  0  0  0
    6.3929    0.1135   -0.7442 C   0  0  0  0  0
    7.4278    0.7739   -0.5825 O   0  0  0  0  0
    6.4001   -0.8478   -1.8936 C   0  0  0  0  0
    7.6220   -1.3495   -2.3983 C   0  0  0  0  0
    7.6728   -2.2302   -3.5038 C   0  0  0  0  0
    6.4568   -2.5614   -4.1187 C   0  0  0  0  0
    5.2484   -2.0860   -3.6298 C   0  0  0  0  0
    5.2255   -1.2393   -2.5263 C   0  0  0  0  0
    6.3499   -3.3441   -5.2311 O   0  0  0  0  0
    8.9865   -2.8340   -3.9629 C   0  0  0  0  0
    9.2014   -4.2197   -3.4077 C   0  0  0  0  0
    9.1128   -5.4135   -4.0303 C   0  0  0  0  0
    8.7562   -5.6301   -5.4741 C   0  0  0  0  0
    9.3583   -6.6915   -3.2680 C   0  0  0  0  0
    8.8241   -0.9921   -1.8267 O   0  0  0  0  0
    3.9848    1.9559   -1.4661 C   0  0  0  0  0
    2.9661    1.3015   -2.1780 C   0  0  0  0  0
    2.5899    1.6989   -3.4655 C   0  0  0  0  0
    3.1849    2.8125   -4.0437 C   0  0  0  0  0
    4.1498    3.5292   -3.3387 C   0  0  0  0  0
    4.5608    3.0903   -2.0810 C   0  0  0  0  0
    5.5271    3.7718   -1.3869 O   0  0  0  0  0
    5.8075    5.0762   -1.7395 C   0  0  0  0  0
    5.4226    5.6618   -2.8890 C   0  0  0  0  0
    4.6862    4.8006   -3.8487 C   0  0  0  0  0
    4.4475    5.1410   -5.0046 O   0  0  0  0  0
    5.6575    7.0924   -3.2988 C   0  0  0  0  0
    4.3819    7.8970   -3.2012 C   0  0  0  0  0
    4.0735    8.9090   -2.3656 C   0  0  0  0  0
    4.9874    9.5024   -1.3309 C   0  0  0  0  0
    2.7060    9.5428   -2.4106 C   0  0  0  0  0
    6.5702    5.7570   -0.6852 C   0  0  0  0  0
    7.9514    5.5649   -0.5465 C   0  0  0  0  0
    8.6623    6.1680    0.4912 C   0  0  0  0  0
    7.9750    6.9631    1.4035 C   0  0  0  0  0
    6.6009    7.1500    1.2997 C   0  0  0  0  0
    5.8965    6.5418    0.2592 C   0  0  0  0  0
    8.6188    7.5851    2.4326 O   0  0  0  0  0
    8.6104    4.7693   -1.4436 O   0  0  0  0  0
    2.7504    3.1673   -5.2918 O   0  0  0  0  0
    2.3187    0.2392   -1.6116 O   0  0  0  0  0
    0.5905    0.3874    2.1081 H   0  0  0  0  0
    1.1852    1.9960    2.5401 H   0  0  0  0  0
    1.7057    0.5901    3.4772 H   0  0  0  0  0
    2.8564    2.7574    1.0573 H   0  0  0  0  0
    5.0684    2.3840    0.3073 H   0  0  0  0  0
    5.7612    0.5759    1.1457 H   0  0  0  0  0
    4.1651   -1.5499   -0.2217 H   0  0  0  0  0
    3.0279   -1.2104    2.3404 H   0  0  0  0  0
    2.2844   -1.2063    0.7742 H   0  0  0  0  0
    6.7773   -2.1312    4.6121 H   0  0  0  0  0
    6.9166   -4.8957    1.3321 H   0  0  0  0  0
    5.5038   -3.4009   -0.0196 H   0  0  0  0  0
    7.8658   -4.1032    4.6363 H   0  0  0  0  0
    5.6413   -0.2620    4.2648 H   0  0  0  0  0
    4.3187   -2.3660   -4.1202 H   0  0  0  0  0
    4.2605   -0.8955   -2.1985 H   0  0  0  0  0
    7.2127   -3.3826   -5.6673 H   0  0  0  0  0
    9.8311   -2.2080   -3.6494 H   0  0  0  0  0
    9.0456   -2.8126   -5.0551 H   0  0  0  0  0
    9.4638   -4.2131   -2.3478 H   0  0  0  0  0
    8.7516   -4.7120   -6.0613 H   0  0  0  0  0
    7.7651   -6.0904   -5.5488 H   0  0  0  0  0
    9.4808   -6.2998   -5.9497 H   0  0  0  0  0
    9.7132   -6.5081   -2.2489 H   0  0  0  0  0
   10.1166   -7.2973   -3.7754 H   0  0  0  0  0
    8.4342   -7.2755   -3.2037 H   0  0  0  0  0
    8.6526   -0.2330   -1.2245 H   0  0  0  0  0
    1.8262    1.1640   -4.0222 H   0  0  0  0  0
    6.0137    7.1274   -4.3362 H   0  0  0  0  0
    6.4634    7.5430   -2.7141 H   0  0  0  0  0
    3.6212    7.5835   -3.9191 H   0  0  0  0  0
    5.9968    9.0885   -1.3526 H   0  0  0  0  0
    4.5766    9.3384   -0.3292 H   0  0  0  0  0
    5.0811   10.5822   -1.4874 H   0  0  0  0  0
    2.0792    9.1276   -3.2070 H   0  0  0  0  0
    2.7897   10.6206   -2.5829 H   0  0  0  0  0
    2.1856    9.3812   -1.4605 H   0  0  0  0  0
    9.7334    6.0233    0.5753 H   0  0  0  0  0
    6.0779    7.7651    2.0268 H   0  0  0  0  0
    4.8196    6.6804    0.1911 H   0  0  0  0  0
    9.5694    7.3976    2.3691 H   0  0  0  0  0
    9.3270    4.3094   -0.9740 H   0  0  0  0  0
    3.2676    3.9550   -5.5800 H   0  0  0  0  0
    1.4963    0.0721   -2.1037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 60  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 61  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 62  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 63  1  0  0  0
  7 64  1  0  0  0
  7 65  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 66  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 67  1  0  0  0
 13 68  1  0  0  0
 14 69  1  0  0  0
 15 70  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 71  1  0  0  0
 23 72  1  0  0  0
 24 73  1  0  0  0
 25 26  1  0  0  0
 25 74  1  0  0  0
 25 75  1  0  0  0
 26 27  2  0  0  0
 26 76  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 77  1  0  0  0
 28 78  1  0  0  0
 28 79  1  0  0  0
 29 80  1  0  0  0
 29 81  1  0  0  0
 29 82  1  0  0  0
 30 83  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
 33 84  1  0  0  0
 34 35  1  0  0  0
 34 55  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42 85  1  0  0  0
 42 86  1  0  0  0
 43 44  2  0  0  0
 43 87  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45 88  1  0  0  0
 45 89  1  0  0  0
 45 90  1  0  0  0
 46 91  1  0  0  0
 46 92  1  0  0  0
 46 93  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 54  1  0  0  0
 49 50  2  0  0  0
 49 94  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  2  0  0  0
 51 95  1  0  0  0
 52 96  1  0  0  0
 53 97  1  0  0  0
 54 98  1  0  0  0
 55 99  1  0  0  0
 56100  1  0  0  0
M  END

>  <Chemical Name>
Kuwanone H

>  <PubChem CID>
5281668

>  <Formula>
C45H44O11

>  <Molecular Weight>
760.836000

>  <IUPAC Name>
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

>  <XlogP>
9.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O

>  <Isomeric SMILES>
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1

>  <InChI Key>
DKBPTKFKCCNXNH-QXGWMLRCSA-N

