Np mrd loader

Showing NP-Card for capsianoside XVII (NP0037287)

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Record Information
Version2.0
Created at2021-06-20 20:14:44 UTC
Updated at2021-06-30 00:09:24 UTC
NP-MRD IDNP0037287
Secondary Accession NumbersNone
Natural Product Identification
Common Namecapsianoside XVII
Provided ByJEOL DatabaseJEOL Logo
Description capsianoside XVII is found in Paprika and pimiento. capsianoside XVII was first documented in 2008 (Lee, J.-H., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0037287 (capsianoside XVII)


  Mrv1652306202122143D          

139142  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0037287 (capsianoside XVII)

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0037287 (capsianoside XVII)


  Mrv1652306202122143D          

139142  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0037287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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/C44H74O21/c1-8-44(7,65-43-37(56)33(52)30(49)26(17-45)62-43)16-10-12-20(2)14-15-25(46)22(4)13-9-11-21(3)18-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(6)61-42)27(63-41)19-59-40-35(54)31(50)28(47)23(5)60-40/h8,11-12,23-43,45-57H,1,4,9-10,13-19H2,2-3,5-7H3/b20-12+,21-11-/t23-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1

> <INCHI_KEY>
KRDYZZPHLIFPGG-GWGNPOFMSA-N

> <FORMULA>
C44H74O21

> <MOLECULAR_WEIGHT>
939.055

> <EXACT_MASS>
938.472259403

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.97185821295956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,7S,10E,14S)-7-hydroxy-2,10,14-trimethyl-6-methylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,10,15-trien-1-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.4762502000000013

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.095874534014666

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676684421200095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932451929

> <JCHEM_POLAR_SURFACE_AREA>
336.83

> <JCHEM_REFRACTIVITY>
226.5953000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,7S,10E,14S)-7-hydroxy-2,10,14-trimethyl-6-methylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,10,15-trien-1-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0037287 (capsianoside XVII)

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
   -6.5282   -2.8792   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -2.2821   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -2.4484   -1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7747   -3.4859   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.0440   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.4285    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -0.7205    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -1.3592    2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -1.8724    3.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -1.6335    3.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -2.9850    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.2218    3.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0600   -2.2677    3.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -4.6066    3.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -5.5337    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -4.9509    4.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -4.5945    4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -5.4997    3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -5.1748    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -6.2401    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -3.7863    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -3.7969    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -2.5054   -0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2756   -1.6986    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.3536   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3802    0.4863    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    0.5270    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.2884    3.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2977    2.6718    2.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.4831    3.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9253    3.6134    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.9772    5.0549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1457    4.0683    5.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.2514    5.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028    1.8474    6.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.0390    4.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2432   -0.1039    5.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.3226   -1.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7866    1.0414   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.3722   -3.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8255    1.1161   -4.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.8634   -5.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2534    1.3476   -6.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    3.3887   -5.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6582    4.0193   -5.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.7429   -3.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1400    5.1152   -3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.8511   -2.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7474    3.0679   -3.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -1.2557   -2.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0282   -1.4464   -3.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -2.6418   -1.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7384   -3.3664   -2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -2.9406   -2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -3.1489   -2.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3367   -2.0001   -3.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.9136   -4.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6986   -1.5896   -5.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -2.7110   -5.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -3.1407   -5.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6696   -2.7915   -5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -4.2815   -4.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1599   -5.5095   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -4.4597   -3.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4648   -5.5393   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656   -3.5957   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.6662   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328   -1.5938   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -4.4981   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -3.2954    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -3.5011    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.3527   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.0632   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -0.7357    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.6624    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -0.3844    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -2.9600    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.6396    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.4267    4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.6119    4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.8312    3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -3.0088    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.7844    3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -3.0246    5.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.5499    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -6.5157    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -5.3502    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -6.0212    5.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -4.4356    5.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -3.5366    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -4.7237    5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -6.5452    3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -6.3521    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -5.9753    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -7.2184    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -3.0440    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -3.4945    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -2.0565   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.0545   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.5066    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    0.0205    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    0.9316    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    4.4834    3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    3.9876    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    2.6427    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    4.2980    3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.2942    5.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.7348    6.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.9485    5.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.8933    6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.8055    4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -0.8592    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -0.6656   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    0.7370   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    1.6291   -6.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.8724   -7.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.4563   -5.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.2799   -6.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    3.8496   -5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    3.8422   -6.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    3.6600   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    5.6287   -4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    3.1390   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    4.0379   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.7993   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.5722   -4.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.2087   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -3.3574   -3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5148   -5.2857   -5.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -4.7760   -3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -6.2613   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0037287 (capsianoside XVII)

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      -6.528  -2.879  -1.104  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.452  -2.282  -1.636  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.983  -2.448  -1.259  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.775  -3.486  -0.143  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.413  -1.044  -0.917  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.874  -0.429   0.416  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.882  -0.721   1.508  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.062  -1.359   2.680  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.373  -1.872   3.205  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.858  -1.634   3.561  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.221  -2.985   3.210  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.088  -3.222   3.979  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.060  -2.268   3.541  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.696  -4.607   3.853  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.300  -5.534   2.961  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.775  -4.951   4.868  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.204  -4.595   4.433  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.721  -5.500   3.344  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.085  -5.175   2.087  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.592  -6.240   1.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.058  -3.786   1.502  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.256  -3.797   0.323  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.214  -2.505  -0.284  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.276  -1.699   0.427  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.252  -0.354  -0.072  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.380   0.486   0.871  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.012   0.527   2.156  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.258   1.288   3.100  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.298   2.672   2.767  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.454   3.483   3.602  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.925   3.613   2.963  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.366   2.977   5.055  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.146   4.068   5.953  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.663   2.251   5.417  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.603   1.847   6.796  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.867   1.039   4.500  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.243  -0.104   5.127  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.719  -0.323  -1.520  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.787   1.041  -1.960  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.002   1.372  -3.111  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.825   1.116  -4.259  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.530   1.863  -5.444  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.253   1.348  -6.104  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.512   3.389  -5.215  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.658   4.019  -5.814  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.544   3.743  -3.726  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.140   5.115  -3.570  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.585   2.851  -2.953  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.747   3.068  -3.455  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.591  -1.256  -2.384  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.028  -1.446  -3.700  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.768  -2.642  -1.749  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.738  -3.366  -2.525  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.407  -2.941  -2.489  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.992  -3.149  -2.517  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.337  -2.000  -3.070  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.318  -1.914  -4.501  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.699  -1.590  -5.098  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.571  -2.711  -5.121  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.639  -3.141  -5.139  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.670  -2.792  -5.638  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.446  -4.282  -4.137  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.160  -5.510  -4.828  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.687  -4.460  -3.278  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.465  -5.539  -2.352  0.00  0.00           O+0
HETATM   66  H   UNK     0      -6.466  -3.596  -0.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.521  -2.666  -1.492  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.633  -1.594  -2.462  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.990  -4.498  -0.506  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.409  -3.295   0.727  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.741  -3.501   0.215  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.685  -0.353  -1.728  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.317  -1.063  -0.942  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.892  -0.736   0.665  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.904   0.662   0.300  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.873  -0.384   1.274  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.336  -2.960   3.324  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.220  -1.640   2.556  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.585  -1.427   4.183  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.152  -1.612   4.618  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.123  -0.831   3.440  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.017  -3.009   2.131  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.938  -3.784   3.433  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.106  -3.025   5.040  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.339  -2.550   2.644  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.765  -6.516   2.927  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.470  -5.350   2.219  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.724  -6.021   5.112  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.554  -4.436   5.811  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.270  -3.537   4.170  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.866  -4.724   5.299  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.797  -6.545   3.644  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.919  -6.352   0.291  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.588  -5.975   0.775  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.673  -7.218   1.632  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.662  -3.044   2.198  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.084  -3.494   1.246  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.216  -2.057  -0.246  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.272   0.055  -0.028  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.265   1.507   0.491  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.396   0.021   0.979  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.222   0.932   3.076  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.905   4.483   3.599  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.835   3.988   1.938  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.428   2.643   2.899  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.562   4.298   3.531  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.482   2.294   5.186  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.426   3.735   6.831  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.504   2.949   5.326  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.369   0.893   6.763  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.936   0.806   4.439  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.353  -0.859   4.499  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.677  -0.666  -1.537  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.110   0.737  -3.161  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.347   1.629  -6.137  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.057   1.872  -7.044  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.621   1.456  -5.457  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.353   0.280  -6.325  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.645   3.850  -5.704  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.627   3.842  -6.771  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.559   3.660  -3.320  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.781   5.629  -4.102  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.554   3.139  -1.895  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.877   4.038  -3.393  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.576  -0.799  -2.549  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.147  -0.572  -4.141  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.831  -3.209  -1.803  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.406  -3.357  -3.442  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.596  -3.248  -1.503  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.702  -1.033  -4.703  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.187  -0.787  -4.536  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.579  -1.257  -6.135  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.905  -2.824  -4.204  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.190  -3.485  -6.021  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.169  -2.388  -4.892  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.429  -4.102  -3.501  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.515  -5.286  -5.499  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.539  -4.776  -3.889  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.091  -6.261  -2.898  0.00  0.00           H+0
CONECT    1    2   66   67                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    5    4   54                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   77   78   79                                             
CONECT   10    8   11   80   81                                             
CONECT   11   10   12   82   83                                             
CONECT   12   11   14   13   84                                             
CONECT   13   12   85                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14   86   87                                                  
CONECT   16   14   17   88   89                                             
CONECT   17   16   18   90   91                                             
CONECT   18   17   19   92                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   93   94   95                                             
CONECT   21   19   22   96   97                                             
CONECT   22   21   23                                                       
CONECT   23   52   24   22   98                                             
CONECT   24   25   23                                                       
CONECT   25   38   24   26   99                                             
CONECT   26   27   25  100  101                                             
CONECT   27   26   28                                                       
CONECT   28   29   36   27  102                                             
CONECT   29   30   28                                                       
CONECT   30   32   29   31  103                                             
CONECT   31   30  104  105  106                                             
CONECT   32   34   30   33  107                                             
CONECT   33   32  108                                                       
CONECT   34   36   32   35  109                                             
CONECT   35   34  110                                                       
CONECT   36   34   28   37  111                                             
CONECT   37   36  112                                                       
CONECT   38   50   25   39  113                                             
CONECT   39   38   40                                                       
CONECT   40   41   48   39  114                                             
CONECT   41   42   40                                                       
CONECT   42   44   41   43  115                                             
CONECT   43   42  116  117  118                                             
CONECT   44   45   46   42  119                                             
CONECT   45   44  120                                                       
CONECT   46   47   48   44  121                                             
CONECT   47   46  122                                                       
CONECT   48   46   40   49  123                                             
CONECT   49   48  124                                                       
CONECT   50   52   38   51  125                                             
CONECT   51   50  126                                                       
CONECT   52   23   50   53  127                                             
CONECT   53   52  128                                                       
CONECT   54    3   55                                                       
CONECT   55   64   56   54  129                                             
CONECT   56   57   55                                                       
CONECT   57   60   56   58  130                                             
CONECT   58   59   57  131  132                                             
CONECT   59   58  133                                                       
CONECT   60   62   57   61  134                                             
CONECT   61   60  135                                                       
CONECT   62   63   64   60  136                                             
CONECT   63   62  137                                                       
CONECT   64   65   55   62  138                                             
CONECT   65   64  139                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   15                                                            
CONECT   87   15                                                            
CONECT   88   16                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   17                                                            
CONECT   92   18                                                            
CONECT   93   20                                                            
CONECT   94   20                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   21                                                            
CONECT   98   23                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   28                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   31                                                            
CONECT  107   32                                                            
CONECT  108   33                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   38                                                            
CONECT  114   40                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   47                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   55                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   61                                                            
CONECT  136   62                                                            
CONECT  137   63                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  284    0
END
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3D PDB for NP0037287 (capsianoside XVII)

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SMILES for NP0037287 (capsianoside XVII)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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 NP0037287 (capsianoside XVII)
InChI=1S/C44H74O21/c1-8-44(7,65-43-37(56)33(52)30(49)26(17-45)62-43)16-10-12-20(2)14-15-25(46)22(4)13-9-11-21(3)18-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(6)61-42)27(63-41)19-59-40-35(54)31(50)28(47)23(5)60-40/h8,11-12,23-43,45-57H,1,4,9-10,13-19H2,2-3,5-7H3/b20-12+,21-11-/t23-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
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SynonymsNot Available
Chemical FormulaC44H74O21
Average Mass939.0550 Da
Monoisotopic Mass938.47226 Da
IUPAC Name(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,7S,10E,14S)-7-hydroxy-2,10,14-trimethyl-6-methylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,10,15-trien-1-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
Traditional Name(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,7S,10E,14S)-7-hydroxy-2,10,14-trimethyl-6-methylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,10,15-trien-1-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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/C44H74O21/c1-8-44(7,65-43-37(56)33(52)30(49)26(17-45)62-43)16-10-12-20(2)14-15-25(46)22(4)13-9-11-21(3)18-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(6)61-42)27(63-41)19-59-40-35(54)31(50)28(47)23(5)60-40/h8,11-12,23-43,45-57H,1,4,9-10,13-19H2,2-3,5-7H3/b20-12+,21-11-/t23-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
InChI KeyKRDYZZPHLIFPGG-GWGNPOFMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PaprikaJEOL database
    • Lee, J.-H., et al, Chem. Pharm. Bull. 56, 582 (2008)
pimientoJEOL database
    • Lee, J.-H., et al, Chem. Pharm. Bull. 56, 582 (2008)
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-0.53ALOGPS
logP-1.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area336.83 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity226.6 m³·mol⁻¹ChemAxon
Polarizability96.97 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Lee, J.-H., et al. (2008). Lee, J.-H., et al, Chem. Pharm. Bull. 56, 582 (2008). Chem. Pharm. Bull..