NP-MRD: Showing NP-Card for Sanggenol J (NP0060748)

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Record Information

Version

2.0

Created at

2022-04-28 05:44:36 UTC

Updated at

2022-04-28 05:44:36 UTC

NP-MRD ID

NP0060748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sanggenol J

Description

(1R,10S)-5-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-3(8),4,6,11(16),12,14-hexaen-2-one belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Sanggenol J is found in Morus cathayana. Based on a literature review very few articles have been published on (1R,10S)-5-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-3(8),4,6,11(16),12,14-hexaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207442D          

 57 64  0  0  1  0            999 V2000
    7.5771   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -3.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -3.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975   -3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207    0.3944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5024    0.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6651    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    0.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3198    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376   -0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.4306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5180    1.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2997    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    1.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 31 42  1  6  0  0  0
 30 43  1  6  0  0  0
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 23 48  1  0  0  0  0
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 17 50  1  6  0  0  0
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 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   -8.4408   -1.8705    3.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7128   -2.5453    2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6039   -2.9483    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -1.9047    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1849   -1.0593    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.5098    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.3466    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.8811    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.7220    2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    0.5941    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.0700   -0.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3255    1.7816   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    3.1005   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    3.7916   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.8377   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    3.3290    0.4365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7126    4.1542    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    4.5567   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    5.2057   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2709    6.1208   -1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6830    4.4360    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9394   -3.2486    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834   -2.9686   -0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6802   -2.3127   -0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.2900   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -0.6297   -2.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -0.8182   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0450   -1.7751   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0602   -5.1019    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -1.1750   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56101  1  0
 55100  1  0
 54 99  1  0
 52 98  1  0
M  END


  Mrv1652304282207442D          

 57 64  0  0  1  0            999 V2000
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    2.5180    1.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2997    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1920    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3599   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    1.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 31 42  1  6  0  0  0
 30 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 23 48  1  0  0  0  0
 19 49  1  0  0  0  0
 17 50  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@]12OC3=C(C(O)=C([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)C4=CC=C5OC(C)(C)CCC5=C4O)C4=CC=C(O)C=C4O)C(O)=C3)C(=O)[C@]1(O)OC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H44O12/c1-21(2)12-15-44-30-10-7-24(47)19-34(30)57-45(44,54)42(53)38-35(56-44)20-32(49)37(41(38)52)29-17-22(3)16-28(25-8-6-23(46)18-31(25)48)36(29)40(51)27-9-11-33-26(39(27)50)13-14-43(4,5)55-33/h6-12,17-20,28-29,36,46-50,52,54H,13-16H2,1-5H3/t28-,29+,36-,44+,45+/m1/s1

> <INCHI_KEY>
HNSXDQKWZZPTBC-IDYHGMLLSA-N

> <FORMULA>
C45H44O12

> <MOLECULAR_WEIGHT>
776.835

> <EXACT_MASS>
776.283276857

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
81.49169128192317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S)-5-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3(8),4,6,11(16),12,14-hexaen-2-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
9.174513700000002

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.445730769048739

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.38038055164757

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951574934774555

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
211.7994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-5-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3(8),4,6,11(16),12,14-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      14.144  -4.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.899  -3.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.115  -1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.575  -1.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.819  -3.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.604  -4.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.849  -5.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.633  -7.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.173  -7.248   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.929  -5.906   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.244  -8.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.488  -8.050   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.280  -3.290   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.790  -0.606   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.250  -0.623   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.545   0.736   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.005   1.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.308   2.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.152   3.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.693   3.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.390   1.754   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.930   1.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.774   2.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.315   1.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.012   0.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.167  -0.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.627  -0.248   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.963  -1.751   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.552  -0.214   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.397   0.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.700   2.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.159   2.806   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.463   4.315   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.358   3.069   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.225   2.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.867   0.626   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.976  -0.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.442  -0.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.200   0.914   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.692   2.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.733   1.058   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.844   3.847   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.937  -0.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.980  -1.799   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.520  -3.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.017  -3.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.563  -4.402   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.078   3.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.456   5.266   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.160   0.210   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.857  -1.299   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.012  -2.317   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.472  -1.825   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.775  -0.315   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.620   0.702   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.923   2.212   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.627  -2.843   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   36   43                                             
CONECT   31   30   32   34   42                                             
CONECT   32   31   24   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   31                                                            
CONECT   43   30   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   23                                                            
CONECT   49   19                                                            
CONECT   50   17   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   53                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₄O₁₂

Average Mass

776.8350 Da

Monoisotopic Mass

776.28328 Da

IUPAC Name

Traditional Name

(1R,10S)-5-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3(8),4,6,11(16),12,14-hexaen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@]12OC3=C(C(O)=C([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)C4=CC=C5OC(C)(C)CCC5=C4O)C4=CC=C(O)C=C4O)C(O)=C3)C(=O)[C@]1(O)OC1=C2C=CC(O)=C1

InChI Identifier

InChI=1S/C45H44O12/c1-21(2)12-15-44-30-10-7-24(47)19-34(30)57-45(44,54)42(53)38-35(56-44)20-32(49)37(41(38)52)29-17-22(3)16-28(25-8-6-23(46)18-31(25)48)36(29)40(51)27-9-11-33-26(39(27)50)13-14-43(4,5)55-33/h6-12,17-20,28-29,36,46-50,52,54H,13-16H2,1-5H3/t28-,29+,36-,44+,45+/m1/s1

InChI Key

HNSXDQKWZZPTBC-IDYHGMLLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Morus cathayana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Coumaran
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Hemiacetal
Oxacycle
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	5.35	ALOGPS
logP	9.17	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	211.8 m³·mol⁻¹	ChemAxon
Polarizability	81.49 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162995413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sanggenol J (NP0060748)

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INCHI for NP0060748 (Sanggenol J)

Structure for NP0060748 (Sanggenol J)

3D Structure for NP0060748 (Sanggenol J)