NP-MRD: Showing NP-Card for shanciol H (NP0039367)

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Record Information

Version

2.0

Created at

2021-06-20 21:49:10 UTC

Updated at

2021-06-30 00:12:39 UTC

NP-MRD ID

NP0039367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

shanciol H

Provided By

JEOL Database JEOL Logo

Description

Shanciol H belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. shanciol H is found in Pleione yunnanensis. shanciol H was first documented in 2008 (PMID: 18464086). Based on a literature review a small amount of articles have been published on Shanciol H (PMID: 24946545).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123493D          

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    2.8993    2.4987   -4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.6759   -4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.6090   -3.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    5.7556   -3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.3839    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    5.1887   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    6.1418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.0142   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.5448   -4.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.4587   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -2.4315   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5322   -0.4703   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.6638   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.9642   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0132   -6.2645   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -5.2419   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.7042    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.7507    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -2.4078   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.8452   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    1.7746   -4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    3.8673   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    6.2645   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 25  2  0  0  0  0
  9 10  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  2  0  0  0  0
  8 13  2  0  0  0  0
 11 12  2  0  0  0  0
 33  3  2  0  0  0  0
 11 10  1  0  0  0  0
 31 32  2  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 10 30  1  0  0  0  0
 23 24  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 21  1  0  0  0  0
 33 34  1  0  0  0  0
 20 11  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  2  1  1  0  0  0  0
  5 31  1  0  0  0  0
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 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
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 21 22  2  0  0  0  0
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 22 48  1  0  0  0  0
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  6 39  1  6  0  0  0
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 34 60  1  0  0  0  0
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 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C2C3=C([H])C4=C(O[C@@]([H])(C5=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C5[H])[C@]4([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1

> <INCHI_KEY>
UBJDLKGJDZONCO-ZBLYBZFDSA-N

> <FORMULA>
C27H26O7

> <MOLECULAR_WEIGHT>
462.498

> <EXACT_MASS>
462.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00078193611487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(14R,15S)-5-hydroxy-14-(4-hydroxy-3-methoxyphenyl)-3-methoxy-13-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,10,12(16)-hexaen-15-yl]methyl acetate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.338548654333333

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.102006646560252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.463079220204921

> <JCHEM_PKA_STRONGEST_BASIC>
-4.404012301307133

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
125.8712

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(14R,15S)-5-hydroxy-14-(4-hydroxy-3-methoxyphenyl)-3-methoxy-13-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,10,12(16)-hexaen-15-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -1.8609   -0.1980   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3735   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.2477   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5528   -3.5832    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -4.7101    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -5.7884    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -6.8564    2.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -5.7747    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -4.6555    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -4.7384   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -5.2363   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8993    2.4987   -4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.6759   -4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.6090   -3.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    5.7556   -3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.3839    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    5.1887   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    6.1418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.0142   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1396   -2.4315   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.4104   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.4703   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.6638   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.9642   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -3.2071   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -4.7360   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -4.7480    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -7.5142    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -6.6191    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -4.5957   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.2645   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -5.2419   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.7042    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.7507    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -2.4078   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.8452   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    1.7746   -4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    3.8673   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    6.2645   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  8  9  1  0
 23 25  2  0
  9 10  2  0
 25 26  1  0
 26 20  2  0
  8 13  2  0
 11 12  2  0
 33  3  2  0
 11 10  1  0
 31 32  2  0
 13 14  1  0
 14  6  1  0
  6  7  1  0
  7  8  1  0
  6  5  1  0
 10 30  1  0
 23 24  1  0
  3  4  1  0
 26 27  1  0
 30 29  1  0
 27 28  1  0
 29 21  1  0
 33 34  1  0
 20 11  1  0
  3  2  1  0
  4  5  2  0
  2  1  1  0
  5 31  1  0
 14 15  1  0
 20 21  1  0
 15 16  1  0
 12 13  1  0
 16 17  1  0
 21 22  2  0
 17 18  1  0
 32 33  1  0
 17 19  2  0
 31 58  1  0
 32 59  1  0
  4 38  1  0
 12 41  1  0
  9 40  1  0
 30 56  1  0
 30 57  1  0
 29 54  1  0
 29 55  1  0
 22 48  1  0
 25 50  1  0
 14 42  1  1
  6 39  1  6
 24 49  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 34 60  1  0
  1 35  1  0
  1 36  1  0
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 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.515   5.253  -0.184  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.476   5.409  -1.223  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.546   4.400  -2.148  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.804   3.218  -2.138  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.971   2.256  -3.155  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.188   0.958  -3.134  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.196   1.222  -2.765  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.564   0.107  -2.060  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.861  -0.198  -1.715  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.091  -1.373  -0.982  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.024  -2.248  -0.623  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.285  -1.851  -0.949  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.498  -0.694  -1.685  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.775  -0.070  -2.139  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.749  -1.031  -2.818  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.397  -1.828  -1.810  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.891  -3.019  -2.242  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.481  -3.775  -1.091  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.861  -3.426  -3.394  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.331  -3.507   0.112  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.553  -3.583   0.830  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.869  -4.710   1.605  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.999  -5.788   1.649  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.346  -6.856   2.421  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.822  -5.775   0.917  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.508  -4.656   0.133  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.660  -4.738  -0.588  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.389  -5.236  -1.901  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.512  -2.416   0.793  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.501  -1.739  -0.579  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.899   2.499  -4.181  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.646   3.676  -4.195  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.463   4.609  -3.183  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.210   5.756  -3.220  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.748   4.384   0.440  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.500   5.189  -0.591  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.563   6.142   0.451  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.083   3.014  -1.351  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.147   0.545  -4.152  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.674   0.459  -2.006  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.140  -2.432  -0.618  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.244   0.410  -1.271  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.532  -0.470  -3.340  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.221  -1.664  -3.542  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.712  -3.964  -0.339  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.310  -3.207  -0.661  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.864  -4.736  -1.447  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.793  -4.748   2.176  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.633  -7.514   2.382  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.141  -6.619   0.931  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.318  -4.596  -2.440  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.013  -6.264  -1.860  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.331  -5.242  -2.457  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.221  -1.704   1.576  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.533  -2.751   1.011  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.917  -2.408  -1.343  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.134  -0.845  -0.538  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.048   1.775  -4.979  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.363   3.867  -4.987  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.924   6.264  -2.436  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3   33    4    2                                                  
CONECT    4    3    5   38                                                  
CONECT    5    6    4   31                                                  
CONECT    6   14    7    5   39                                             
CONECT    7    6    8                                                       
CONECT    8    9   13    7                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   30                                                  
CONECT   11   12   10   20                                                  
CONECT   12   11   13   41                                                  
CONECT   13    8   14   12                                                  
CONECT   14   13    6   15   42                                             
CONECT   15   14   16   43   44                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   45   46   47                                             
CONECT   19   17                                                            
CONECT   20   26   11   21                                                  
CONECT   21   29   20   22                                                  
CONECT   22   23   21   48                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   49                                                       
CONECT   25   23   26   50                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   51   52   53                                             
CONECT   29   30   21   54   55                                             
CONECT   30   10   29   56   57                                             
CONECT   31   32    5   58                                                  
CONECT   32   31   33   59                                                  
CONECT   33    3   34   32                                                  
CONECT   34   33   60                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    1.5147    5.2525   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    5.4089   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    4.3996   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    3.2178   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    2.2565   -3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.9578   -3.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1960    1.2219   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.1072   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.1980   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3735   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.2477   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -1.8512   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.6938   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -0.0701   -2.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7491   -1.0306   -2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -1.8279   -1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -3.0195   -2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.7749   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -3.4259   -3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -3.5073    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -3.5832    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -4.7101    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -5.7884    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -6.8564    2.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -5.7747    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -4.6555    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -4.7384   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -5.2363   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -2.4159    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -1.7391   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    2.4987   -4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.6759   -4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.6090   -3.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    5.7556   -3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.3839    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    5.1887   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    6.1418    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.0142   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.5448   -4.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.4587   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -2.4315   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.4104   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.4703   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.6638   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.9642   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -3.2071   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -4.7360   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -4.7480    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -7.5142    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -6.6191    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -4.5957   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.2645   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -5.2419   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.7042    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.7507    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -2.4078   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.8452   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    1.7746   -4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    3.8673   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    6.2645   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  8  9  1  0
 23 25  2  0
  9 10  2  0
 25 26  1  0
 26 20  2  0
  8 13  2  0
 11 12  2  0
 33  3  2  0
 11 10  1  0
 31 32  2  0
 13 14  1  0
 14  6  1  0
  6  7  1  0
  7  8  1  0
  6  5  1  0
 10 30  1  0
 23 24  1  0
  3  4  1  0
 26 27  1  0
 30 29  1  0
 27 28  1  0
 29 21  1  0
 33 34  1  0
 20 11  1  0
  3  2  1  0
  4  5  2  0
  2  1  1  0
  5 31  1  0
 14 15  1  0
 20 21  1  0
 15 16  1  0
 12 13  1  0
 16 17  1  0
 21 22  2  0
 17 18  1  0
 32 33  1  0
 17 19  2  0
 31 58  1  0
 32 59  1  0
  4 38  1  0
 12 41  1  0
  9 40  1  0
 30 56  1  0
 30 57  1  0
 29 54  1  0
 29 55  1  0
 22 48  1  0
 25 50  1  0
 14 42  1  1
  6 39  1  6
 24 49  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 34 60  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆O₇

Average Mass

462.4980 Da

Monoisotopic Mass

462.16785 Da

IUPAC Name

[(14R,15S)-5-hydroxy-14-(4-hydroxy-3-methoxyphenyl)-3-methoxy-13-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,10,12(16)-hexaen-15-yl]methyl acetate

Traditional Name

[(14R,15S)-5-hydroxy-14-(4-hydroxy-3-methoxyphenyl)-3-methoxy-13-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2,4,6,10,12(16)-hexaen-15-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C2C3=C([H])C4=C(O[C@@]([H])(C5=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C5[H])[C@]4([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])C2=C1[H]

InChI Identifier

InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1

InChI Key

UBJDLKGJDZONCO-ZBLYBZFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pleione yunnanensis	JEOL database	Dong, H., et al, Mag. Reson. Chem. 48, 256 (2010)

Chemical Taxonomy

Classification

Not classified

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	4.41	ALOGPS
logP	4.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.87 m³·mol⁻¹	ChemAxon
Polarizability	50 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

102097660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang C, Han SW, Cui BS, Wang XJ, Li S: [Chemical constituents from Pleione bulbocodioides]. Zhongguo Zhong Yao Za Zhi. 2014 Feb;39(3):442-7. [PubMed:24946545 ]
Liu XQ, Guo YQ, Gao WY, Zhang TJ, Yan LL: Two new phenanthrofurans from Pleione bulbocodioides. J Asian Nat Prod Res. 2008 May-Jun;10(5-6):453-7. doi: 10.1080/10286020801892391. [PubMed:18464086 ]
Dong, H., et al. (2010). Dong, H., et al, Mag. Reson. Chem. 48, 256 (2010). Mag. Reson. Chem..

Showing NP-Card for shanciol H (NP0039367)

MOL for NP0039367 (shanciol H)

3D MOL for NP0039367 (shanciol H)

3D SDF for NP0039367 (shanciol H)

3D-SDF for NP0039367 (shanciol H)

PDB for NP0039367 (shanciol H)

3D PDB for NP0039367 (shanciol H)

SMILES for NP0039367 (shanciol H)

INCHI for NP0039367 (shanciol H)

Structure for NP0039367 (shanciol H)

3D Structure for NP0039367 (shanciol H)