NP-MRD: Showing NP-Card for Calyxin I (NP0025498)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:32 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calyxin I

Provided By

JEOL Database JEOL Logo

Description

Calyxin I is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on calyxin I (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

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M  END

     RDKit          3D

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    5.4389    3.1011    4.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.8046    4.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.0970    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.8083    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    3.8545    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    5.2674    3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    3.8549    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4504    0.5345   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1714   -1.2415   -5.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6098   -1.1043   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0
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 27 67  1  0
M  END


  Mrv1652306192119363D          

 89 95  0  0  0  0            999 V2000
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    2.9582   -4.5009    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1950   -4.0965    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -3.2822   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2724   -2.8684    4.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.8147    3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C3O[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41-/m0/s1

> <INCHI_KEY>
UJEBJUQQVRWYAG-SOFNOPICSA-N

> <FORMULA>
C42H38O9

> <MOLECULAR_WEIGHT>
686.757

> <EXACT_MASS>
686.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.67657787229544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[(2R,4S,6S,7S,8R)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
8.054027426333331

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.885516682734101

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.261618195074014

> <JCHEM_PKA_STRONGEST_BASIC>
-4.119913319517061

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
193.69259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(2R,4S,6S,7S,8R)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
    2.1737   -5.6084    2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -4.5009    2.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -3.7259    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -4.0965    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -3.2822   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -3.7092   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -2.0667   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.7182    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.5301    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -2.1348    3.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.8684    4.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -0.8147    3.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.2606    4.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    1.0890    5.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.9946    5.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    3.2985    6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    3.6944    5.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    4.9834    5.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    2.8031    5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.4986    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0836    1.6556    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    2.2512    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.4139    2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    3.9794    2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    5.0993    3.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    3.4069    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.2437    2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.3321   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3065    1.3336   -1.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0189    2.7953   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    3.2797   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    4.6217   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9555    6.7872   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    5.0427   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    3.7007   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    1.1022   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311   -0.1796   -3.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1176   -0.2584   -5.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    0.8528   -5.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    0.8411   -5.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.7932   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    1.7731   -5.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    0.8038   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.8196   -5.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.1489   -6.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.1297   -6.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.2326   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.1310   -1.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1120   -6.3721    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -5.3068    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -6.0478    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -5.0170   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -4.5534   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.3017    2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.7696    5.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    1.7010    6.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    4.0000    6.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    5.0818    5.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    3.1011    4.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.8046    4.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.0970    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.8083    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    3.8545    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    5.2674    3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    3.8549    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.7954    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.5345   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.1987   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.6085   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    4.9861   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    7.2404   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    5.7162   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    3.3638   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.3281   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -1.2415   -5.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.1715   -5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    1.8328   -5.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6577    2.5125   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6098   -1.1043   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.4017   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.174  -5.608   2.867  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.958  -4.501   2.417  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.240  -3.726   1.547  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.195  -4.096   0.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.539  -3.282  -0.723  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.497  -3.709  -2.019  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.937  -2.067  -0.352  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.985  -1.718   1.011  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.652  -2.530   1.954  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.714  -2.135   3.382  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.272  -2.868   4.259  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.339  -0.815   3.669  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.220  -0.261   4.884  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.712   1.089   5.178  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.858   1.995   5.820  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.280   3.299   6.087  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.560   3.694   5.722  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.923   4.983   5.976  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.434   2.803   5.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.008   1.499   4.839  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.395  -0.596   1.512  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.214   0.361   0.636  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.084   1.656   1.415  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.170   2.251   1.635  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.286   3.414   2.400  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.148   3.979   2.962  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.224   5.099   3.737  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.101   3.407   2.765  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.217   2.244   2.001  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.370   0.332  -0.793  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.307   1.334  -1.763  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.019   2.795  -1.527  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.330   3.280  -1.683  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.628   4.622  -1.443  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.619   5.489  -1.050  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.956   6.787  -0.802  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.691   5.043  -0.916  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.991   3.701  -1.164  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.134   1.102  -3.107  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.231  -0.180  -3.594  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.118  -0.258  -5.087  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.524   0.853  -5.929  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.032   0.841  -5.897  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.728   1.793  -5.137  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.122   1.773  -5.085  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.823   0.804  -5.791  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.184   0.820  -5.712  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.152  -0.149  -6.552  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.756  -0.130  -6.603  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.529  -1.233  -2.795  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.193  -1.131  -1.298  0.00  0.00           C+0
HETATM   52  H   UNK     0       2.112  -6.372   2.084  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.167  -5.307   3.176  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.679  -6.048   3.732  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.683  -5.017  -0.099  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.970  -4.553  -2.104  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.824  -0.302   2.848  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.680  -0.770   5.680  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.846   1.701   6.091  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.605   4.000   6.569  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.870   5.082   5.782  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.439   3.101   4.827  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.697   0.805   4.363  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.280   0.097   0.581  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.071   1.808   1.218  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.265   3.854   2.552  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.164   5.267   3.926  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.980   3.855   3.219  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.200   1.795   1.879  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.450   0.535  -0.762  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.396   1.199  -1.735  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.125   2.608  -1.998  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.644   4.986  -1.560  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.171   7.240  -0.452  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.487   5.716  -0.613  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.019   3.364  -1.052  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.311  -0.328  -3.467  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.171  -1.242  -5.478  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.205  -0.172  -5.209  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.148   1.833  -5.608  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.199   0.744  -6.972  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.184   2.553  -4.579  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.658   2.513  -4.497  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.534   0.115  -6.281  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.693  -0.909  -7.107  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.235  -0.875  -7.198  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.243  -2.211  -3.193  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.610  -1.104  -2.934  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.870  -1.402  -1.204  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5   55                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   56                                                       
CONECT    7    8    5   51                                                  
CONECT    8   21    9    7                                                  
CONECT    9    3    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10   57                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   59                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   61                                                       
CONECT   19   17   20   62                                                  
CONECT   20   19   14   63                                                  
CONECT   21    8   22                                                       
CONECT   22   30   21   23   64                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   67                                                       
CONECT   28   26   29   68                                                  
CONECT   29   28   23   69                                                  
CONECT   30   51   31   22   70                                             
CONECT   31   30   39   32   71                                             
CONECT   32   33   31   38                                                  
CONECT   33   32   34   72                                                  
CONECT   34   35   33   73                                                  
CONECT   35   36   34   37                                                  
CONECT   36   35   74                                                       
CONECT   37   35   38   75                                                  
CONECT   38   37   32   76                                                  
CONECT   39   31   40                                                       
CONECT   40   39   50   41   77                                             
CONECT   41   40   42   78   79                                             
CONECT   42   43   41   80   81                                             
CONECT   43   49   42   44                                                  
CONECT   44   43   45   82                                                  
CONECT   45   44   46   83                                                  
CONECT   46   47   45   48                                                  
CONECT   47   46   84                                                       
CONECT   48   49   46   85                                                  
CONECT   49   48   43   86                                                  
CONECT   50   51   40   87   88                                             
CONECT   51   30   50   89    7                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   47                                                            
CONECT   85   48                                                            
CONECT   86   49                                                            
CONECT   87   50                                                            
CONECT   88   50                                                            
CONECT   89   51                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  190    0
END

RDKit          3D

89 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Calyxin-I	MeSH

Chemical Formula

C₄₂H₃₈O₉

Average Mass

686.7570 Da

Monoisotopic Mass

686.25158 Da

IUPAC Name

(2E)-1-[(2R,4S,6S,7S,8R)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C3O[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41-/m0/s1

InChI Key

UJEBJUQQVRWYAG-SOFNOPICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Alpinia blepharocalyx	JEOL database	Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001)
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Chromane
1-benzopyran
Benzopyran
Phenol ether
Aryl ketone
Styrene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Ketone
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	6.08	ALOGPS
logP	8.05	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.69 m³·mol⁻¹	ChemAxon
Polarizability	72.68 Å³	ChemAxon
Number of Rings	7	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

8502730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10327269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Authors unspecified: Ovarian, Fallopian Tube, and Primary Peritoneal Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389336 ]
Authors unspecified: Informal Caregivers in Cancer: Roles, Burden, and Support (PDQ(R)): Health Professional Version. 2002. [PubMed:26389284 ]
Authors unspecified: Neuroblastoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389278 ]
Authors unspecified: Late Effects of Treatment for Childhood Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389273 ]
Cakir SP, Stokes S, Sygula A, Mead KT: Evidence for pi-stacking as a source of stereocontrol in the synthesis of the core pyranochromene ring system common to calyxin I, calyxin J, and epicalyxin J. J Org Chem. 2009 Oct 2;74(19):7529-32. doi: 10.1021/jo901436u. [PubMed:19725504 ]
Tezuka, Y., et al. (2001). Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001). J. Nat. Prod..

Showing NP-Card for Calyxin I (NP0025498)

MOL for NP0025498 (Calyxin I)

3D MOL for NP0025498 (Calyxin I)

3D SDF for NP0025498 (Calyxin I)

3D-SDF for NP0025498 (Calyxin I)

PDB for NP0025498 (Calyxin I)

3D PDB for NP0025498 (Calyxin I)

SMILES for NP0025498 (Calyxin I)

INCHI for NP0025498 (Calyxin I)

Structure for NP0025498 (Calyxin I)

3D Structure for NP0025498 (Calyxin I)