NP-MRD: Showing NP-Card for Capilliposide B (NP0070998)

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Record Information

Version

2.0

Created at

2022-04-28 16:24:01 UTC

Updated at

2022-04-28 16:24:01 UTC

NP-MRD ID

NP0070998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capilliposide B

Description

(1R,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-{[(3R,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-2,23-dihydroxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-22-yl hexanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Capilliposide B is found in Lysimachia capillipes. Based on a literature review very few articles have been published on (1R,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-{[(3R,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-2,23-dihydroxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-22-yl hexanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218242D          

 82 91  0  0  1  0            999 V2000
    1.5173   -0.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7337   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2524    1.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1069    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2908    0.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7028    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
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  7 16  1  0  0  0  0
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  6 19  1  0  0  0  0
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  3 20  1  0  0  0  0
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M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
   12.8724    2.6843    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    1.4594    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282218242D          

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    8.0038   -0.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2418   -1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -1.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428   -2.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6558   -3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808   -3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -2.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7178   -2.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1308   -3.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7188   -3.9553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8938   -3.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568   -4.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558   -3.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1298   -1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4798   -1.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918   -1.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7168   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7158    0.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8908    0.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4788   -0.3838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6538   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  1  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  9  1  1  0  0  0
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 16 36  1  6  0  0  0
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  4 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@H]1CC(C)(C)C[C@H]2[C@@]34CC[C@]5(C)[C@H]6CC[C@H](O[C@@H]7CO[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-17-54(6)27-13-14-34(53(4,5)26(27)15-16-55(54,7)56(57,8)20-33(62)58(32,35)51(72)82-57)75-31-25-74-48(44(71)45(31)79-49-43(70)40(67)38(65)29(22-59)76-49)81-50-46(41(68)39(66)30(23-60)77-50)80-47-42(69)37(64)28(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,51+,54-,55-,56+,57+,58-/m1/s1

> <INCHI_KEY>
QKHRYXFNBBXWAG-BHTHGURZSA-N

> <FORMULA>
C58H96O24

> <MOLECULAR_WEIGHT>
1177.382

> <EXACT_MASS>
1176.629153971

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
126.28418253055398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-{[(3R,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-2,23-dihydroxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl hexanoate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.43515517433333484

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.938931230690757

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.472918743850585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486765798490115

> <JCHEM_POLAR_SURFACE_AREA>
372.36000000000007

> <JCHEM_REFRACTIVITY>
280.1435

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-{[(3R,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-2,23-dihydroxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.832  -0.745   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.370  -1.227   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.326   0.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.204   2.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.800   2.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.453   0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.010   0.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.779   1.943   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.319   1.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.089   0.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.629   0.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.400  -0.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.631  -2.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.091  -2.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.320  -0.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.780  -0.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.024  -2.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.467  -2.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.561  -0.778   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.631  -0.025   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.738  -1.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.214  -2.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.910  -1.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.965   0.072   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.661   0.890   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.700   0.169   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.756  -1.370   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.005   0.987   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.366   0.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.671   1.083   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.031   0.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.336   1.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.888  -3.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.443  -3.617   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.157  -1.698   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.560  -2.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.940  -0.720   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.711  -2.053   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.251  -2.052   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.022  -3.385   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.253  -4.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.713  -4.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.942  -3.387   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.402  -3.388   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.633  -4.722   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.093  -4.723   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.324  -6.058   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.095  -7.391   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.635  -7.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.404  -6.055   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.406  -8.723   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.637 -10.057   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.326  -8.725   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.784  -6.059   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.322  -3.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.944  -6.054   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.024  -6.052   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      19.564  -6.051   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.333  -4.717   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.873  -4.716   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.644  -6.049   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.875  -7.383   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.335  -7.384   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      22.646  -8.716   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      24.186  -8.715   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.184  -6.048   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.642  -3.382   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      19.562  -3.384   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      20.331  -2.050   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      21.871  -2.048   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      22.640  -0.714   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.869   0.619   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.329   0.618   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      19.560  -0.716   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      18.020  -0.718   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      19.559   1.951   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      22.639   1.953   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      12.682   2.151   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.935   1.429   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.237   1.942   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.374   2.143   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       3.494   3.520   0.000  0.00  0.00           O+0
CONECT    1    2    3   35                                                  
CONECT    2    1                                                            
CONECT    3    1    4   20   24                                             
CONECT    4    3    5   82                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19   81                                             
CONECT    7    6    8   16   80                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17   36                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    6   20   35                                             
CONECT   20   19    3   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33   34                                             
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   22                                                            
CONECT   34   22                                                            
CONECT   35   19    1                                                       
CONECT   36   16                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   57                                                  
CONECT   42   41   43   56                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   42                                                            
CONECT   57   41   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   59   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   76                                                  
CONECT   74   73   69   75                                                  
CONECT   75   74                                                            
CONECT   76   73                                                            
CONECT   77   72                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80    7                                                            
CONECT   81    6                                                            
CONECT   82    4                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  182    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,5R,8R,10S,13S,14R,17S,18R,22S,23S)-10-{[(3R,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-2,23-dihydroxy-4,5,9,9,14,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0,.0,.0,.0,]tetracosan-22-yl hexanoic acid	Generator

Chemical Formula

C₅₈H₉₆O₂₄

Average Mass

1177.3820 Da

Monoisotopic Mass

1176.62915 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@H]1CC(C)(C)C[C@H]2[C@@]34CC[C@]5(C)[C@H]6CC[C@H](O[C@@H]7CO[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4

InChI Identifier

InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-17-54(6)27-13-14-34(53(4,5)26(27)15-16-55(54,7)56(57,8)20-33(62)58(32,35)51(72)82-57)75-31-25-74-48(44(71)45(31)79-49-43(70)40(67)38(65)29(22-59)76-49)81-50-46(41(68)39(66)30(23-60)77-50)80-47-42(69)37(64)28(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,51+,54-,55-,56+,57+,58-/m1/s1

InChI Key

QKHRYXFNBBXWAG-BHTHGURZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lysimachia capillipes	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxepane
Fatty acid ester
Fatty acyl
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.51	ALOGPS
logP	0.44	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	372.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	280.14 m³·mol⁻¹	ChemAxon
Polarizability	126.28 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162912647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Capilliposide B (NP0070998)

MOL for NP0070998 (Capilliposide B)

3D MOL for NP0070998 (Capilliposide B)

3D SDF for NP0070998 (Capilliposide B)

3D-SDF for NP0070998 (Capilliposide B)

PDB for NP0070998 (Capilliposide B)

3D PDB for NP0070998 (Capilliposide B)

SMILES for NP0070998 (Capilliposide B)

INCHI for NP0070998 (Capilliposide B)

Structure for NP0070998 (Capilliposide B)

3D Structure for NP0070998 (Capilliposide B)