Np mrd loader

Showing NP-Card for filiasparoside A (NP0033156)

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Record Information
Version2.0
Created at2021-06-19 23:46:46 UTC
Updated at2021-06-30 00:02:46 UTC
NP-MRD IDNP0033156
Secondary Accession NumbersNone
Natural Product Identification
Common Namefiliasparoside A
Provided ByJEOL DatabaseJEOL Logo
Description filiasparoside A is found in Asparagus filicinus. filiasparoside A was first documented in 2007 (Zhou, L. -B., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0033156 (filiasparoside A)


  Mrv1652306202101463D          

128136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0033156 (filiasparoside A)

     RDKit          3D

128136  0  0  0  0  0  0  0  0999 V2000
    4.4727    1.5866    6.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.8486    7.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4721   -0.0354    6.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2898   -1.2953    6.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014   -2.2336    5.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.2491    4.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7387   -1.6190    3.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9737   -3.0020    3.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0033156 (filiasparoside A)


  Mrv1652306202101463D          

128136  0  0  0  0            999 V2000
    4.4727    1.5866    6.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2898   -1.2953    6.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9224   -1.8369   -6.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0813   -7.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -2.0786   -4.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6545   -3.4658   -4.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.1010   -0.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699    0.2451    0.3026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3052   -0.7902    1.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7493   -0.7155    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -0.5019    2.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6935    0.9351    3.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5367    1.1676    4.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    2.2543    4.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.0641    5.4740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0644    0.0995    6.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -1.5526    7.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.2395    8.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9140   -0.1178    9.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6778   -1.1299   10.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1693   -1.1845   10.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5599   -2.5803    9.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -0.1178    9.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7103   -0.1898    7.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    1.9845    6.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    2.4570    5.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.9537    5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    1.6058    7.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -0.2473    7.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -1.1417    5.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.5650    6.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -3.1162    5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -1.0537    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.6545    4.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -3.0663    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -3.7790    3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -3.4273    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -4.2639    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -2.1648    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -2.6735   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -3.5345   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -1.5615   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -2.3240   -3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -0.7782   -5.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.4295   -6.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    1.5542   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    3.8021   -6.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4271    6.0524   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6088    6.7429   -6.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([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([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@]6(C(=O)C([H])([H])[C@]45[H])C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O17/c1-18-7-10-43(56-14-18)19(2)30-27(60-43)12-24-22-6-5-20-11-21(8-9-41(20,3)23(22)13-29(46)42(24,30)4)57-40-36(52)33(49)37(59-39-35(51)32(48)26(45)16-54-39)28(58-40)17-55-38-34(50)31(47)25(44)15-53-38/h18-28,30-40,44-45,47-52H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-/m1/s1

> <INCHI_KEY>
OUCDJSWSAODKNK-WRQGDSGGSA-N

> <FORMULA>
C43H68O17

> <MOLECULAR_WEIGHT>
857.0

> <EXACT_MASS>
856.44565073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.61643979254639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.6137645210000024

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.232486119251224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.778759291427946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084765

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
205.42400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0033156 (filiasparoside A)

     RDKit          3D

128136  0  0  0  0  0  0  0  0999 V2000
    4.4727    1.5866    6.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.8486    7.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4721   -0.0354    6.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2898   -1.2953    6.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014   -2.2336    5.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -1.2491    4.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7387   -1.6190    3.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9737   -3.0020    3.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.3029    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -2.1996    0.8630 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0033156 (filiasparoside A)

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       4.473   1.587   6.313  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.550   0.849   7.280  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.472  -0.035   6.673  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.290  -1.295   6.437  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.301  -2.234   5.768  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.822  -1.249   4.692  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.739  -1.619   3.682  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.974  -3.002   3.060  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.008  -3.303   1.928  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.022  -2.200   0.863  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.857  -2.556  -0.342  0.00  0.00           C+0
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HETATM   17  C   UNK     0       0.229   1.332  -5.470  0.00  0.00           C+0
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HETATM   19  C   UNK     0      -0.413   3.627  -5.435  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -0.890   4.113  -3.157  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.599   5.443  -3.433  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.971   5.336  -3.033  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.518   5.821  -4.917  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.593   6.720  -5.241  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.603   4.561  -5.775  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.609   4.943  -7.163  0.00  0.00           O+0
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HETATM   29  O   UNK     0      -0.828  -0.199  -7.701  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.779  -0.003  -8.753  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.535  -0.966  -9.775  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.441  -0.821 -10.871  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.287   0.545 -11.538  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.249   0.707 -12.581  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.464   1.658 -10.502  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.170   2.922 -11.120  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.552   1.424  -9.299  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.816   2.433  -8.301  0.00  0.00           O+0
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HETATM   42  O   UNK     0      -2.655  -3.466  -4.585  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.005  -0.101  -0.932  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.170   0.245   0.303  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.305  -0.790   1.453  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.749  -0.716   2.013  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.748  -0.502   2.585  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.694   0.935   3.165  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.537   1.168   4.429  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.073   2.254   4.625  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.501   0.064   5.474  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.064   0.100   6.069  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.822  -1.553   7.715  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.303  -0.240   8.169  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.914  -0.118   9.651  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.678  -1.130  10.504  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.169  -1.185  10.142  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.560  -2.580   9.648  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.523  -0.118   9.104  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.710  -0.190   7.940  0.00  0.00           O+0
HETATM   61  H   UNK     0       5.348   1.984   6.837  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.975   2.457   5.884  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.824   0.954   5.493  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.088   1.606   7.926  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.828  -0.247   7.545  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.136  -1.142   5.752  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.507  -2.565   6.444  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.799  -3.116   5.357  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.719  -1.054   4.076  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.232  -1.655   4.183  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.998  -3.066   2.672  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.878  -3.779   3.828  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.019  -3.427   2.332  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.265  -4.264   1.474  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.056  -2.165   0.484  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.908  -2.674  -0.050  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.564  -3.535  -0.744  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.299  -1.562  -1.853  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.314  -2.324  -3.935  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.545  -0.778  -5.512  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.868   1.430  -6.355  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.823   1.554  -4.576  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.396   3.802  -6.155  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.591   3.270  -3.126  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.411   4.152  -2.173  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.158   6.247  -2.833  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.427   6.052  -3.526  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.580   6.349  -5.129  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.609   6.743  -6.220  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.562   4.056  -5.602  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.773   4.121  -7.676  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.250   0.294  -6.267  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.807  -0.096  -8.385  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.228  -1.614 -11.596  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.470  -0.987 -10.528  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.293   0.626 -11.994  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.174   1.643 -12.856  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.512   1.722 -10.184  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.158   3.575 -10.393  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.503   1.557  -9.594  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.422   2.073  -7.475  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.164  -2.558  -6.539  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.390  -2.973  -6.769  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.226  -1.512  -4.520  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.815  -3.573  -3.625  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.075   0.009  -0.717  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.799   0.638  -1.714  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.883   0.318  -0.002  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.463   1.244   0.647  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.998   0.299   2.340  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.500  -0.989   1.266  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.907  -1.379   2.866  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.737  -0.565   2.101  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.331   1.228   3.410  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.057   1.639   2.407  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.152  -0.797   6.661  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.723   0.179   5.314  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.051   0.972   6.723  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.140   0.893  10.014  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.839  -0.280   9.790  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.567  -0.854  11.560  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.213  -2.119  10.404  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.757  -0.989  11.048  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.631  -2.625   9.424  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.015  -2.859   8.740  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.349  -3.334  10.414  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.435   0.888   9.533  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.566  -0.225   8.786  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3   54    1   64                                             
CONECT    3    2    4   51   65                                             
CONECT    4    3   53    5   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6   51    5    7   69                                             
CONECT    7    8   47    6   70                                             
CONECT    8    9    7   71   72                                             
CONECT    9   10    8   73   74                                             
CONECT   10   11   45    9   75                                             
CONECT   11   12   10   76   77                                             
CONECT   12   43   11   13   78                                             
CONECT   13   12   14                                                       
CONECT   14   41   15   13   79                                             
CONECT   15   16   14                                                       
CONECT   16   28   15   17   80                                             
CONECT   17   18   16   81   82                                             
CONECT   18   17   19                                                       
CONECT   19   26   20   18   83                                             
CONECT   20   21   19                                                       
CONECT   21   22   20   84   85                                             
CONECT   22   24   21   23   86                                             
CONECT   23   22   87                                                       
CONECT   24   26   22   25   88                                             
CONECT   25   24   89                                                       
CONECT   26   27   19   24   90                                             
CONECT   27   26   91                                                       
CONECT   28   39   16   29   92                                             
CONECT   29   30   28                                                       
CONECT   30   31   29   37   93                                             
CONECT   31   30   32                                                       
CONECT   32   33   31   94   95                                             
CONECT   33   34   35   32   96                                             
CONECT   34   33   97                                                       
CONECT   35   36   37   33   98                                             
CONECT   36   35   99                                                       
CONECT   37   38   30   35  100                                             
CONECT   38   37  101                                                       
CONECT   39   41   28   40  102                                             
CONECT   40   39  103                                                       
CONECT   41   14   39   42  104                                             
CONECT   42   41  105                                                       
CONECT   43   12   44  106  107                                             
CONECT   44   43   45  108  109                                             
CONECT   45   44   10   47   46                                             
CONECT   46   45  110  111  112                                             
CONECT   47   45    7   48  113                                             
CONECT   48   47   49  114  115                                             
CONECT   49   51   48   50                                                  
CONECT   50   49                                                            
CONECT   51    6    3   49   52                                             
CONECT   52   51  116  117  118                                             
CONECT   53    4   54                                                       
CONECT   54   55    2   60   53                                             
CONECT   55   54   56  119  120                                             
CONECT   56   55   57  121  122                                             
CONECT   57   56   59   58  123                                             
CONECT   58   57  124  125  126                                             
CONECT   59   57   60  127  128                                             
CONECT   60   59   54                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   59                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  272    0
END
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3D PDB for NP0033156 (filiasparoside A)

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SMILES for NP0033156 (filiasparoside A)
[H]O[C@@]1([H])C([H])([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([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@]6(C(=O)C([H])([H])[C@]45[H])C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0033156 (filiasparoside A)
InChI=1S/C43H68O17/c1-18-7-10-43(56-14-18)19(2)30-27(60-43)12-24-22-6-5-20-11-21(8-9-41(20,3)23(22)13-29(46)42(24,30)4)57-40-36(52)33(49)37(59-39-35(51)32(48)26(45)16-54-39)28(58-40)17-55-38-34(50)31(47)25(44)15-53-38/h18-28,30-40,44-45,47-52H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H68O17
Average Mass857.0000 Da
Monoisotopic Mass856.44565 Da
IUPAC Name(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
Traditional Name(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([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([H])([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]7([H])[C@]6(C(=O)C([H])([H])[C@]45[H])C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C43H68O17/c1-18-7-10-43(56-14-18)19(2)30-27(60-43)12-24-22-6-5-20-11-21(8-9-41(20,3)23(22)13-29(46)42(24,30)4)57-40-36(52)33(49)37(59-39-35(51)32(48)26(45)16-54-39)28(58-40)17-55-38-34(50)31(47)25(44)15-53-38/h18-28,30-40,44-45,47-52H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27+,28-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42-,43-/m1/s1
InChI KeyOUCDJSWSAODKNK-WRQGDSGGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asparagus filicinusJEOL database
    • Zhou, L. -B., et al, J. Nat. Prod. 70, 1263 (2007)
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
logP0.01ALOGPS
logP0.61ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area252.75 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity205.42 m³·mol⁻¹ChemAxon
Polarizability93.62 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Zhou, L. -B., et al. (2007). Zhou, L. -B., et al, J. Nat. Prod. 70, 1263 (2007). J. Nat. Prod..