NP-MRD: Showing NP-Card for (+)-Colchiside B (NP0072803)

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Record Information

Version

1.0

Created at

2022-04-28 18:05:31 UTC

Updated at

2022-04-28 18:05:31 UTC

NP-MRD ID

NP0072803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Colchiside B

Description

Colchiside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (+)-Colchiside B is found in Hedera colchica. It was first documented in 2001 (PMID: 11411530). Based on a literature review very few articles have been published on Colchiside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220052D          

 87 96  0  0  1  0            999 V2000
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M  END

     RDKit          3D

183192  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220052D          

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   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   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
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 22 23  1  0  0  0  0
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  1 86  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0072803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H96O27/c1-23-32(62)35(65)39(69)50(79-23)84-45-27(21-61)81-49(42(72)38(45)68)78-22-28-34(64)37(67)41(71)52(82-28)87-54(77)60-18-16-55(3,4)20-26(60)25-10-11-30-57(7)14-13-31(56(5,6)29(57)12-15-59(30,9)58(25,8)17-19-60)83-53-44(74)46(43(73)47(86-53)48(75)76)85-51-40(70)36(66)33(63)24(2)80-51/h10,23-24,26-47,49-53,61-74H,11-22H2,1-9H3,(H,75,76)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1

> <INCHI_KEY>
QFJJUJQDKVYMLM-OFLCZOFPSA-N

> <FORMULA>
C60H96O27

> <MOLECULAR_WEIGHT>
1249.401

> <EXACT_MASS>
1248.613897831

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
131.68658542794654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.3424827713333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.65304831962733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.522005604054976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738848178498979

> <JCHEM_POLAR_SURFACE_AREA>
429.89000000000016

> <JCHEM_REFRACTIVITY>
292.48889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid

> <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      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.124   4.771   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      19.814   3.437   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.664   4.771   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      24.434   3.437   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      26.744   2.104   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      25.974   0.770   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      26.744  -0.564   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      28.284   2.104   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.744   4.771   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      22.124   7.438   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      19.044   7.438   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6   86   87                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   51                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   50                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   49                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31   45                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   30                                                            
CONECT   46   29   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   19                                                            
CONECT   50   11                                                            
CONECT   51    4   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   85                                                  
CONECT   67   66   68   84                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   65                                                       
CONECT   71   69   72                                                       
CONECT   72   71                                                            
CONECT   73   68   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   83                                                  
CONECT   76   75   77   82                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78                                                            
CONECT   81   77                                                            
CONECT   82   76                                                            
CONECT   83   75                                                            
CONECT   84   67                                                            
CONECT   85   66                                                            
CONECT   86    1                                                            
CONECT   87    1                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₆O₂₇

Average Mass

1249.4010 Da

Monoisotopic Mass

1248.61390 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H96O27/c1-23-32(62)35(65)39(69)50(79-23)84-45-27(21-61)81-49(42(72)38(45)68)78-22-28-34(64)37(67)41(71)52(82-28)87-54(77)60-18-16-55(3,4)20-26(60)25-10-11-30-57(7)14-13-31(56(5,6)29(57)12-15-59(30,9)58(25,8)17-19-60)83-53-44(74)46(43(73)47(86-53)48(75)76)85-51-40(70)36(66)33(63)24(2)80-51/h10,23-24,26-47,49-53,61-74H,11-22H2,1-9H3,(H,75,76)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1

InChI Key

QFJJUJQDKVYMLM-OFLCZOFPSA-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
Hedera colchica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
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	1.07	ALOGPS
logP	-0.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	429.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	292.49 m³·mol⁻¹	ChemAxon
Polarizability	131.69 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

C00032849

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

101720646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mshvildadze V, Elias R, Faure R, Debrauwer L, Dekanosidze G, Kemertelidze E, Balansard G: Triterpenoid saponins from berries of Hedera colchica. Chem Pharm Bull (Tokyo). 2001 Jun;49(6):752-4. doi: 10.1248/cpb.49.752. [PubMed:11411530 ]

Showing NP-Card for (+)-Colchiside B (NP0072803)

MOL for NP0072803 ((+)-Colchiside B)

3D MOL for NP0072803 ((+)-Colchiside B)

3D SDF for NP0072803 ((+)-Colchiside B)

3D-SDF for NP0072803 ((+)-Colchiside B)

PDB for NP0072803 ((+)-Colchiside B)

3D PDB for NP0072803 ((+)-Colchiside B)

SMILES for NP0072803 ((+)-Colchiside B)

INCHI for NP0072803 ((+)-Colchiside B)

Structure for NP0072803 ((+)-Colchiside B)

3D Structure for NP0072803 ((+)-Colchiside B)