NP-MRD: Showing NP-Card for (-)-Calcigeroside B (NP0081016)

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Record Information

Version

2.0

Created at

2022-04-29 02:00:15 UTC

Updated at

2022-04-29 02:00:15 UTC

NP-MRD ID

NP0081016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Calcigeroside B

Description

[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰]Nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Calcigeroside B is found in Pentamera calcigera. Based on a literature review very few articles have been published on [(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰]Nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204002D          

 82 91  0  0  1  0            999 V2000
   15.9528   -0.4727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3543    0.2480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.1059    0.9433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7045    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6824    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8575    1.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4340    2.3466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8354    3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6091    2.3338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2077    1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312    0.9051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4561    0.9178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    0.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

166175  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292204002D          

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    3.5486    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6446   -0.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0072   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -0.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2110   -0.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8789   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006   -1.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7992   -2.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9743   -2.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2227   -3.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0476   -3.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4490   -2.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0255   -1.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -4.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -4.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   -1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856    3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3322    1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1792    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6026   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763   -1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 20 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 26 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 48  1  1  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  6  0  0  0
 60 61  1  0  0  0  0
 52 61  1  6  0  0  0
 61 62  2  0  0  0  0
 53 63  1  1  0  0  0
 41 64  1  6  0  0  0
 19 65  1  1  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 66 72  1  0  0  0  0
 71 73  1  6  0  0  0
 70 74  1  1  0  0  0
 69 75  1  6  0  0  0
 18 76  1  6  0  0  0
 11 77  1  6  0  0  0
 77 78  1  0  0  0  0
  3 79  1  6  0  0  0
  2 80  1  1  0  0  0
 80 81  1  0  0  0  0
  1 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@H](O)[C@@H](CO[C@H]4O[C@@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC8=O)C(C)=C)OS(O)(=O)=O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O27S/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68)/t21-,22-,23-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-/m1/s1

> <INCHI_KEY>
SMPNAZUHABPDNJ-POUOKJOOSA-N

> <FORMULA>
C54H84O27S

> <MOLECULAR_WEIGHT>
1197.3

> <EXACT_MASS>
1196.492068619

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
119.4055312005222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-2.363171323307115

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.767432830819027

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.000051082519186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552453107832115

> <JCHEM_POLAR_SURFACE_AREA>
393.7300000000001

> <JCHEM_REFRACTIVITY>
272.40080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      29.779  -0.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.528   0.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.737   1.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.198   1.761   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.448   0.415   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.239  -0.906   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.407   3.082   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.867   3.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.077   4.380   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.826   5.726   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.537   4.356   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.788   3.011   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.578   1.689   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.118   1.713   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.908   0.392   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.829   0.344   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.289   0.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.540  -1.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.000  -1.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.209   0.273   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.959   1.618   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.499   1.642   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.248   2.987   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.670   0.249   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.879   1.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.339   1.547   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.549   2.868   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.298   4.214   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.838   4.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.628   2.916   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.168   2.940   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.587   5.583   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      15.797   6.905   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      14.475   6.114   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.006   8.226   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.118   7.695   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.594   0.209   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.997   0.271   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.260   1.623   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.721   1.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.918   0.348   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.654  -1.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.194  -1.043   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.374  -2.652   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.471  -2.163   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.851  -2.319   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.312  -2.280   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.575  -0.928   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.378   0.386   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.624   1.739   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.064   1.680   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.059   0.373   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.937  -0.943   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.747  -1.989   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.334  -1.129   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.261  -0.097   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.507  -0.914   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.426  -2.445   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.908  -0.008   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.774   0.785   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.175   1.614   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.779   3.213   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.371  -2.648   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.427   2.088   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.251  -2.394   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      19.041  -3.716   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.292  -5.061   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      16.752  -5.085   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      19.082  -6.383   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      20.622  -6.359   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.371  -5.014   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      20.581  -3.692   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      22.911  -4.990   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      21.413  -7.681   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.333  -7.728   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      21.330  -2.347   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      22.746   5.678   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      21.207   5.654   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      30.487   3.130   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      32.068   0.487   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      32.858  -0.835   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      30.569  -2.204   0.000  0.00  0.00           O+0
CONECT    1    2    6   82                                                  
CONECT    2    1    3   80                                                  
CONECT    3    2    4   79                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   77                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49   64                                             
CONECT   42   41   43   46                                                  
CONECT   43   42   38   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   41   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56   61                                             
CONECT   53   52   48   54   63                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61                                                       
CONECT   61   60   52   62                                                  
CONECT   62   61                                                            
CONECT   63   53                                                            
CONECT   64   41                                                            
CONECT   65   19   66                                                       
CONECT   66   65   67   72                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   75                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71   66                                                       
CONECT   73   71                                                            
CONECT   74   70                                                            
CONECT   75   69                                                            
CONECT   76   18                                                            
CONECT   77   11   78                                                       
CONECT   78   77                                                            
CONECT   79    3                                                            
CONECT   80    2   81                                                       
CONECT   81   80                                                            
CONECT   82    1                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  182    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonate	Generator
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulphonate	Generator
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₄H₈₄O₂₇S

Average Mass

1197.3000 Da

Monoisotopic Mass

1196.49207 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@H](O)[C@@H](CO[C@H]4O[C@@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC8=O)C(C)=C)OS(O)(=O)=O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C54H84O27S/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68)/t21-,22-,23-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,52-,53+,54-/m1/s1

InChI Key

SMPNAZUHABPDNJ-POUOKJOOSA-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
Pentamera calcigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Naphthopyran
O-glycosyl compound
Glycosyl compound
Naphthalene
Delta_valerolactone
Delta valerolactone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Gamma butyrolactone
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
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	1.35	ALOGPS
logP	-2.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	393.73 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	272.4 m³·mol⁻¹	ChemAxon
Polarizability	119.41 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

163105984

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Calcigeroside B (NP0081016)

MOL for NP0081016 ((-)-Calcigeroside B)

3D MOL for NP0081016 ((-)-Calcigeroside B)

3D SDF for NP0081016 ((-)-Calcigeroside B)

3D-SDF for NP0081016 ((-)-Calcigeroside B)

PDB for NP0081016 ((-)-Calcigeroside B)

3D PDB for NP0081016 ((-)-Calcigeroside B)

SMILES for NP0081016 ((-)-Calcigeroside B)

INCHI for NP0081016 ((-)-Calcigeroside B)

Structure for NP0081016 ((-)-Calcigeroside B)

3D Structure for NP0081016 ((-)-Calcigeroside B)