NP-MRD: Showing NP-Card for 4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione (NP0260980)

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Record Information

Version

2.0

Created at

2022-09-08 03:18:37 UTC

Updated at

2022-09-08 03:18:37 UTC

NP-MRD ID

NP0260980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione

Description

4,6-Dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),13-pentaene-11,12-dione belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione is found in Vateria indica. 4,6-Dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),13-pentaene-11,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513562D          

 69 80  0  0  0  0            999 V2000
    0.3185    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    7.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    6.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    6.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    5.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    4.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    3.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    5.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    6.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    7.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    5.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    5.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    5.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    3.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -2.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 29 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 49 55  1  0  0  0  0
 47 56  1  0  0  0  0
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 56 62  1  0  0  0  0
 27 63  1  0  0  0  0
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 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
 63 69  1  0  0  0  0
M  END

     RDKit          3D

109120  0  0  0  0  0  0  0  0999 V2000
    2.4402    1.5848   -5.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.4417   -4.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    2.0839   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.8915   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    2.3076   -1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    2.1759    0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    2.7364    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    3.1520    2.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.7418    3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    3.9291    3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    4.5377    4.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    3.5369    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    2.9380    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.0392    0.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0751    1.0910   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4650   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    0.6120   -3.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.1054   -3.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.4465   -1.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2476    0.0546   -0.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6640    0.5628    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    0.0390    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4310    2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.1707    3.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    1.4680    3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.0522    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    1.6168    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    2.4348   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8067    1.7888   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    2.6679   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1394    3.1889   -3.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    1.1110   -3.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7194   -0.9110   -3.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.5835   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.4932   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9211   -1.5216    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    2.9911    0.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6615    2.3033    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    1.2050    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    0.6561    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856    1.2314    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3000    0.6834    2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.3593    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309    2.8706    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    3.1055    2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -1.6654   -0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1947   -2.9596   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -3.8211   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -5.0356   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -5.4704   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -6.7061   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -4.6915    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -3.4626    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -1.5071   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198   -2.7635   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -3.9378   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414   -2.8688    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -1.7601    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -1.8605    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.5044    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -0.3596    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    2.6854   -3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513562D          

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M  END
> <DATABASE_ID>
NP0260980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2C2C(OC3=CC(=O)C(=O)C1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h1-23,43-44,48-50,52,55-65H

> <INCHI_KEY>
DQRZXILSJKXVQV-UHFFFAOYSA-N

> <FORMULA>
C56H40O13

> <MOLECULAR_WEIGHT>
920.923

> <EXACT_MASS>
920.246891348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
92.85924783295457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.946130800868356

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.86400786554766

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.396719841109314

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453802983666688

> <JCHEM_POLAR_SURFACE_AREA>
234.66999999999996

> <JCHEM_REFRACTIVITY>
254.9870999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       0.595  15.553   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.710  14.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.097  13.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.213  11.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.940  10.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.447  11.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.562  13.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.056   9.410   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.119   8.414   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.465   6.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.203   5.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.665   4.330   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.688   3.441   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.201   4.445   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.196   3.039   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.943   5.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   7.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.366   8.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.763   9.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.671  10.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.956  11.634   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.478  13.156   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.333  10.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.426   9.408   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.111  10.278   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.140   8.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.461   7.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.483   5.864   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.130   4.467   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.670   4.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.359   5.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.510   7.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.199   8.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.736   8.576   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.284  10.369   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.939   7.038   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.896   5.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.613   3.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.091   3.658   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.346   4.445   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.204   2.594   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.839   1.097   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.330   0.476   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.361   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.248   1.729   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.850   1.082   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.621  -0.441   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.102  -0.693   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.392   0.673   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.902   1.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.492   2.545   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.137   2.312   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.573   3.642   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.153   3.277   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.473   1.771   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.718  -1.521   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.203  -1.112   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.300  -2.192   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.913  -3.683   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.912  -4.916   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.428  -4.093   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.331  -3.012   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.957   6.689   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.021   7.802   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.517   7.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.949   5.959   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.445   5.594   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       8.885   4.846   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.389   5.210   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   16   29                                                  
CONECT   29   28   30   54                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   30   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   29   55                                                  
CONECT   55   54   46   49                                                  
CONECT   56   47   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   56                                                       
CONECT   63   27   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   63                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₀O₁₃

Average Mass

920.9230 Da

Monoisotopic Mass

920.24689 Da

IUPAC Name

4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2C2C(OC3=CC(=O)C(=O)C1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h1-23,43-44,48-50,52,55-65H

InChI Key

DQRZXILSJKXVQV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vateria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Dibenzocycloheptene
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Vinylogous ester
Ketone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.26	ALOGPS
logP	6.95	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-5.4	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	234.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	254.99 m³·mol⁻¹	ChemAxon
Polarizability	92.86 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione (NP0260980)

MOL for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

3D MOL for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

3D SDF for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

3D-SDF for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

PDB for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

3D PDB for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

SMILES for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

INCHI for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

Structure for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)

3D Structure for NP0260980 (4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),13-pentaene-11,12-dione)