Np mrd loader

Showing NP-Card for 6-dehydrochamaeliroside E (NP0036933)

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Record Information
Version2.0
Created at2021-06-20 19:58:45 UTC
Updated at2021-06-30 00:08:51 UTC
NP-MRD IDNP0036933
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-dehydrochamaeliroside E
Provided ByJEOL DatabaseJEOL Logo
Description 6-dehydrochamaeliroside E is found in Chamaelirium luteum. 6-dehydrochamaeliroside E was first documented in 2012 (Challinor, V. L., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036933 (6-dehydrochamaeliroside E)


  Mrv1652306202121583D          

141147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0036933 (6-dehydrochamaeliroside E)

     RDKit          3D

141147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0036933 (6-dehydrochamaeliroside E)


  Mrv1652306202121583D          

141147  0  0  0  0            999 V2000
    0.5029   -9.4061    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O20/c1-17(2)31(50)25(49)10-18(3)30-26(62-43-40(59)36(55)33(52)28(15-47)64-43)13-22-20-12-24(48)23-11-19(6-8-44(23,4)21(20)7-9-45(22,30)5)61-42-39(58)37(56)34(53)29(65-42)16-60-41-38(57)35(54)32(51)27(14-46)63-41/h17-23,25-43,46-47,49-59H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1

> <INCHI_KEY>
LKFIEWSDXDXSSQ-FUIHJWOLSA-N

> <FORMULA>
C45H76O20

> <MOLECULAR_WEIGHT>
937.083

> <EXACT_MASS>
936.492994847

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.28787649987302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10R,11S,13S,14R,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyl-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.4097221693333326

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201521476932328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75654130145155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775345890086

> <JCHEM_POLAR_SURFACE_AREA>
335.44

> <JCHEM_REFRACTIVITY>
222.22020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10R,11S,13S,14R,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyl-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036933 (6-dehydrochamaeliroside E)

     RDKit          3D

141147  0  0  0  0  0  0  0  0999 V2000
    0.5029   -9.4061    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -8.1647    3.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8120   -7.3142    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -7.4112    3.9818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2502   -6.3877    4.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -6.8189    3.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1445   -6.6050    4.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -5.4461    2.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -5.0843    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4342   -5.2879    2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.6227    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7910   -3.2596   -0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0514   -4.4007   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -4.3273   -1.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1732   -3.3366   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -3.2192   -3.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0998   -2.0839   -4.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -1.9316   -5.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.5436   -4.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8794   -4.4999   -5.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -5.6625   -3.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9351   -6.9288   -3.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -5.7208   -2.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8134   -6.7013   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -2.1813   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.7925   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7273   -1.0397   -0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2405    0.2173   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.0597   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.4950   -3.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    1.4107   -1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0341    2.3628   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.7704   -0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1341    3.5078   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    4.8213   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2455    5.6145   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    6.9405   -0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348    7.6459    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    8.8702   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    9.5152    0.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8192    9.8217    2.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   10.4725    3.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1289   10.6702    4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   11.1165    5.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   11.8178    2.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1525   12.4694    3.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   11.5842    1.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8377   12.8538    0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   10.8072    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5990   10.5244   -0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    7.6952   -1.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8053    8.9577   -2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    6.8634   -2.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0937    7.5115   -2.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    5.4476   -2.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7147    4.6866   -3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    1.5424    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    0.5580    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.1187   -0.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3165   -0.7305   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.6912    0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7874   -1.9403    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -2.7430    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -3.1243    0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8057   -4.1359   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755  -10.0078    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -9.1422    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964  -10.0386    3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -8.5094    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -6.3879    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -7.0664    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -7.8647    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -8.1267    4.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -5.9199    5.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -7.5388    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -7.4755    4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -5.4358    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -4.6586    3.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -5.7826    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -6.3390    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -5.0013    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -4.6937    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -2.9580    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -2.8684    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -4.0615   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -2.9355   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -2.2815   -5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.1409   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -1.1431   -6.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -4.7938   -5.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -3.6224   -5.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -5.5307   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6157   -6.7672   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -6.0705   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -7.5040   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -2.5587   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.3225   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -1.1241    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.6896   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.8415   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.0586   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.9688   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1093    4.7331   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2838   11.0525    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   12.6562    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   11.4306   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    9.9722   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4954   -4.4269   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5048   -5.0536   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036933 (6-dehydrochamaeliroside E)

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       0.503  -9.406   2.454  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.107  -8.165   3.108  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.812  -7.314   2.054  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.920  -7.411   3.982  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.250  -6.388   4.728  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.175  -6.819   3.286  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.144  -6.605   4.334  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.964  -5.446   2.619  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.990  -5.084   1.514  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.434  -5.288   2.009  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.820  -3.623   0.987  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.791  -3.260  -0.197  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.051  -4.401  -1.011  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.283  -4.327  -1.738  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.173  -3.337  -2.762  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.343  -3.219  -3.573  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.100  -2.084  -4.578  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.212  -1.932  -5.456  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.651  -4.544  -4.291  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.879  -4.500  -5.028  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.777  -5.662  -3.259  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.935  -6.929  -3.922  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.558  -5.721  -2.342  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.813  -6.701  -1.320  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.074  -2.181  -1.032  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.870  -1.793  -0.190  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.727  -1.040  -0.884  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.240   0.217  -1.596  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.094   1.060  -2.108  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.079   1.495  -3.257  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.970   1.411  -1.079  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.034   2.363  -1.630  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.030   2.770  -0.540  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.134   3.508  -1.073  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.808   4.821  -1.542  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.245   5.614  -0.502  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.897   6.941  -0.938  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.235   7.646   0.258  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.627   8.870  -0.140  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.936   9.515   0.934  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.819   9.822   2.012  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.144  10.473   3.097  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.129  10.670   4.257  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.475  11.117   5.440  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.560  11.818   2.632  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.153  12.469   3.691  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.381  11.584   1.450  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.838  12.854   0.958  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.334  10.807   0.349  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.599  10.524  -0.705  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.140   7.695  -1.452  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.805   8.958  -2.034  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.859   6.863  -2.519  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.094   7.511  -2.868  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.127   5.448  -2.025  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.715   4.687  -3.092  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.623   1.542   0.158  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.561   0.558   0.654  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.559   0.119  -0.448  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.317  -0.731  -1.501  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.361  -0.691   0.180  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.787  -1.940   0.986  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.398  -2.743   1.554  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.428  -3.124   0.471  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.806  -4.136  -0.520  0.00  0.00           C+0
HETATM   66  H   UNK     0      -0.276 -10.008   1.972  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.238  -9.142   1.688  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.996 -10.039   3.200  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.897  -8.509   3.791  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.208  -6.388   2.482  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.143  -7.066   1.225  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.658  -7.865   1.627  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.270  -8.127   4.739  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.952  -5.920   5.221  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.601  -7.539   2.581  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.515  -7.476   4.565  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.978  -5.436   2.162  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.981  -4.659   3.383  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.827  -5.783   0.683  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.633  -6.339   2.239  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.176  -5.001   1.260  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.627  -4.694   2.909  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.093  -2.958   1.823  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.725  -2.868   0.226  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.090  -4.061  -1.043  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.200  -2.936  -2.947  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.203  -2.281  -5.175  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.936  -1.141  -4.044  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.027  -1.143  -6.001  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.854  -4.794  -5.001  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.906  -3.622  -5.472  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.690  -5.531  -2.663  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.616  -6.767  -4.607  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.680  -6.071  -2.898  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.085  -7.504  -1.809  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.765  -2.559  -2.013  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.733  -1.323  -1.202  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.252  -1.124   0.600  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.291  -1.690  -1.650  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.839   0.842  -0.922  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.873  -0.059  -2.447  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.432   1.969  -0.297  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.539   3.257  -2.028  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.562   1.930  -2.488  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.517   3.374   0.220  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.109   4.733  -2.383  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.153   6.872  -1.744  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.983   7.825   1.039  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.471   6.985   0.686  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.138   8.843   1.275  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.332   9.827   3.460  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.637   9.727   4.486  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.909  11.392   3.991  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.846  11.821   5.170  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.366  12.496   2.324  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.646  13.195   3.251  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.284  11.053   1.776  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.262  12.656   0.098  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.122  11.431  -0.094  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.097   9.972  -1.340  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.831   7.892  -0.622  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.636   9.283  -2.435  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.269   6.842  -3.444  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.577   6.858  -3.413  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.865   5.466  -1.214  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.728   3.763  -2.768  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.327   1.036  -0.514  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.235   1.873   1.007  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.076  -0.313   1.076  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.013   1.028   1.480  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.667  -1.066  -2.315  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.766  -1.619  -1.048  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.135  -0.178  -1.972  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.119  -0.021   0.911  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.415  -1.638   1.833  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.403  -2.603   0.371  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.883  -2.145   2.336  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.011  -3.626   2.051  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.495  -4.427  -1.317  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.090  -3.748  -1.011  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.505  -5.054  -0.007  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    4    1    3   69                                             
CONECT    3    2   70   71   72                                             
CONECT    4    6    2    5   73                                             
CONECT    5    4   74                                                       
CONECT    6    8    4    7   75                                             
CONECT    7    6   76                                                       
CONECT    8    9    6   77   78                                             
CONECT    9   11   10    8   79                                             
CONECT   10    9   80   81   82                                             
CONECT   11   12   64    9   83                                             
CONECT   12   25   11   13   84                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   85                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   86                                             
CONECT   17   18   16   87   88                                             
CONECT   18   17   89                                                       
CONECT   19   21   16   20   90                                             
CONECT   20   19   91                                                       
CONECT   21   23   19   22   92                                             
CONECT   22   21   93                                                       
CONECT   23   14   21   24   94                                             
CONECT   24   23   95                                                       
CONECT   25   26   12   96   97                                             
CONECT   26   27   64   25   98                                             
CONECT   27   28   61   26   99                                             
CONECT   28   29   27  100  101                                             
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32   59   29  102                                             
CONECT   32   33   31  103  104                                             
CONECT   33   57   32   34  105                                             
CONECT   34   33   35                                                       
CONECT   35   55   36   34  106                                             
CONECT   36   37   35                                                       
CONECT   37   51   36   38  107                                             
CONECT   38   39   37  108  109                                             
CONECT   39   38   40                                                       
CONECT   40   49   41   39  110                                             
CONECT   41   42   40                                                       
CONECT   42   45   41   43  111                                             
CONECT   43   44   42  112  113                                             
CONECT   44   43  114                                                       
CONECT   45   47   42   46  115                                             
CONECT   46   45  116                                                       
CONECT   47   49   45   48  117                                             
CONECT   48   47  118                                                       
CONECT   49   40   47   50  119                                             
CONECT   50   49  120                                                       
CONECT   51   52   53   37  121                                             
CONECT   52   51  122                                                       
CONECT   53   54   55   51  123                                             
CONECT   54   53  124                                                       
CONECT   55   56   35   53  125                                             
CONECT   56   55  126                                                       
CONECT   57   33   58  127  128                                             
CONECT   58   57   59  129  130                                             
CONECT   59   58   31   61   60                                             
CONECT   60   59  131  132  133                                             
CONECT   61   59   27   62  134                                             
CONECT   62   61   63  135  136                                             
CONECT   63   64   62  137  138                                             
CONECT   64   63   26   11   65                                             
CONECT   65   64  139  140  141                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   14                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   40                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   63                                                            
CONECT  139   65                                                            
CONECT  140   65                                                            
CONECT  141   65                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  294    0
END
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3D PDB for NP0036933 (6-dehydrochamaeliroside E)

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SMILES for NP0036933 (6-dehydrochamaeliroside E)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0036933 (6-dehydrochamaeliroside E)
InChI=1S/C45H76O20/c1-17(2)31(50)25(49)10-18(3)30-26(62-43-40(59)36(55)33(52)28(15-47)64-43)13-22-20-12-24(48)23-11-19(6-8-44(23,4)21(20)7-9-45(22,30)5)61-42-39(58)37(56)34(53)29(65-42)16-60-41-38(57)35(54)32(51)27(14-46)63-41/h17-23,25-43,46-47,49-59H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1
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SynonymsNot Available
Chemical FormulaC45H76O20
Average Mass937.0830 Da
Monoisotopic Mass936.49299 Da
IUPAC Name(1S,2R,5S,7S,10R,11S,13S,14R,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyl-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one
Traditional Name(1S,2R,5S,7S,10R,11S,13S,14R,15S)-14-[(2S,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyl-13-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]45[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H76O20/c1-17(2)31(50)25(49)10-18(3)30-26(62-43-40(59)36(55)33(52)28(15-47)64-43)13-22-20-12-24(48)23-11-19(6-8-44(23,4)21(20)7-9-45(22,30)5)61-42-39(58)37(56)34(53)29(65-42)16-60-41-38(57)35(54)32(51)27(14-46)63-41/h17-23,25-43,46-47,49-59H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-/m0/s1
InChI KeyLKFIEWSDXDXSSQ-FUIHJWOLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N + D2O ( 9 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chamaelirium luteumJEOL database
    • Challinor, V. L., et al, J. Nat. Prod. 75, 1469 (2012)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP-2.4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area335.44 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity222.22 m³·mol⁻¹ChemAxon
Polarizability101.29 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Challinor, V. L., et al. (2012). Challinor, V. L., et al, J. Nat. Prod. 75, 1469 (2012). J. Nat. Prod..