NP-MRD: Showing NP-Card for Ceparoside C (NP0085486)

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Record Information

Version

2.0

Created at

2022-04-29 05:59:45 UTC

Updated at

2022-04-29 05:59:45 UTC

NP-MRD ID

NP0085486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ceparoside C

Description

Ceparoside C is found in Allium cepa . Based on a literature review very few articles have been published on (1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207592D          

 78 86  0  0  1  0            999 V2000
   -4.0167   -2.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -3.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7081   -2.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0394   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -2.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -3.2112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7368   -3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -2.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5794   -1.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3994   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0931   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1496   -2.1130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7051   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2061   -3.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566   -3.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2626   -4.0372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8181   -3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3191   -4.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2081   -6.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516   -5.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5962   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9011   -4.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    0.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8805   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -2.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0318   -3.0008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5205   -2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -3.7564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1831   -3.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -4.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2057   -5.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -4.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
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 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
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 37 47  1  0  0  0  0
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 22 49  1  1  0  0  0
 22 50  1  0  0  0  0
 26 50  1  0  0  0  0
 50 51  1  6  0  0  0
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 52 53  1  0  0  0  0
 21 54  1  6  0  0  0
 21 55  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 18 57  1  0  0  0  0
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 16 60  1  0  0  0  0
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  9 73  1  0  0  0  0
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  7 75  1  0  0  0  0
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  2 77  1  0  0  0  0
 77 78  1  1  0  0  0
M  END

     RDKit          3D

155163  0  0  0  0  0  0  0  0999 V2000
    5.9065    1.6492   -4.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.6071   -3.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    0.2806   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.9005   -2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534   -0.1298   -3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -1.0965   -1.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4430   -2.1807   -2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711   -0.2774   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.1356    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7179   -0.3191    1.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0723   -0.7528    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6403    0.3005    2.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1395    0.2687    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    1.3229    2.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1652    0.2913    3.6124 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8010    1.6143    3.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030   -0.5284    3.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3114   -1.8371    4.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102   -0.5178    2.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7254   -4.8218    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1181   -4.3769    3.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6175   -4.6625    4.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005   -2.9148    2.9372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6587   -2.4374    4.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.3809   -2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.1229   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    0.2604   -1.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6026    1.7488   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -0.3016   -2.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2809    0.3372   -3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.1866   -3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.5495   -2.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207592D          

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   -1.7141   -4.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -3.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3541   -4.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 37 47  1  0  0  0  0
 30 48  1  0  0  0  0
 24 48  1  0  0  0  0
 22 49  1  1  0  0  0
 22 50  1  0  0  0  0
 26 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21 54  1  6  0  0  0
 21 55  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 18 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 16 60  1  0  0  0  0
 14 61  1  0  0  0  0
 61 62  1  6  0  0  0
 63 62  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 61 73  1  0  0  0  0
  9 73  1  0  0  0  0
 73 74  1  1  0  0  0
  7 75  1  0  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
  2 77  1  0  0  0  0
 77 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23+,24-,25+,26+,27-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+/m1/s1

> <INCHI_KEY>
IQNADYCHEXSSOU-RUYWJZBZSA-N

> <FORMULA>
C51H82O22

> <MOLECULAR_WEIGHT>
1047.195

> <EXACT_MASS>
1046.52977428

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.36052485016106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-3.398048370999998

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308955969092889

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84777966025457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641729960372084

> <JCHEM_POLAR_SURFACE_AREA>
357.06

> <JCHEM_REFRACTIVITY>
251.85460000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol

> <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  O   UNK     0      -7.498  -5.485   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.967  -5.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.055  -4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.673  -3.004   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.761  -1.763   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.524  -4.584   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.906  -5.994   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.375  -6.164   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.463  -4.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.082  -3.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.612  -3.343   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.231  -1.933   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.169  -2.272   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.361  -2.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.273  -1.201   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.804  -1.370   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.716  -0.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.247  -0.299   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.159   0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.690   0.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.308  -0.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.839  -0.808   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.989   0.216   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.318  -0.562   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      13.647   0.943   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      12.990  -2.066   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      11.966  -0.916   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      14.319  -2.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.471  -4.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.469  -1.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.974  -2.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.441  -3.616   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.946  -3.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.983  -2.806   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.414  -5.411   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.918  -5.740   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.386  -7.207   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.890  -7.536   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.927  -6.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.358  -9.003   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.862  -9.332   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.321 -10.142   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.789 -11.609   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.816  -9.813   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.780 -10.952   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.275 -10.623   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.349  -8.346   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.851  -0.409   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      10.371   0.659   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      11.457  -2.218   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.220  -3.556   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.545  -3.459   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.014  -3.290   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       9.927  -2.049   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       8.396  -1.879   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       7.778  -0.469   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       6.865  -1.710   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.484  -3.120   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.953  -2.950   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.423  -2.781   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.980  -3.852   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.510  -4.022   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.129  -5.432   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.659  -5.602   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.572  -4.361   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.278  -7.012   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.808  -7.181   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.366  -8.253   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.984  -9.663   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.835  -8.083   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.923  -9.324   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.217  -6.673   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.067  -5.093   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.686  -6.503   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -3.818  -7.235   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -3.200  -8.645   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -5.349  -7.065   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.261  -8.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   77                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   75                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   73                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   61                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   60                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   57                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   54   55                                             
CONECT   22   21   23   49   50                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   48                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   50                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   37                                                       
CONECT   48   30   24                                                       
CONECT   49   22                                                            
CONECT   50   22   26   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   55                                                       
CONECT   54   21                                                            
CONECT   55   21   53   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   18   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   16                                                       
CONECT   61   14   62   73                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63                                                       
CONECT   73   61    9   74                                                  
CONECT   74   73                                                            
CONECT   75    7   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    2   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₂

Average Mass

1047.1950 Da

Monoisotopic Mass

1046.52977 Da

IUPAC Name

(1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23+,24-,25+,26+,27-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+/m1/s1

InChI Key

IQNADYCHEXSSOU-RUYWJZBZSA-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
Allium cepa	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-0.91	ALOGPS
logP	-3.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	357.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	251.85 m³·mol⁻¹	ChemAxon
Polarizability	113.36 Å³	ChemAxon
Number of Rings	9	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

C00055362

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

163183851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ceparoside C (NP0085486)

MOL for NP0085486 (Ceparoside C)

3D MOL for NP0085486 (Ceparoside C)

3D SDF for NP0085486 (Ceparoside C)

3D-SDF for NP0085486 (Ceparoside C)

PDB for NP0085486 (Ceparoside C)

3D PDB for NP0085486 (Ceparoside C)

SMILES for NP0085486 (Ceparoside C)

INCHI for NP0085486 (Ceparoside C)

Structure for NP0085486 (Ceparoside C)

3D Structure for NP0085486 (Ceparoside C)