NP-MRD: Showing NP-Card for charantoside B (NP0039484)

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Record Information

Version

2.0

Created at

2021-06-20 21:54:07 UTC

Updated at

2021-06-30 00:12:51 UTC

NP-MRD ID

NP0039484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

charantoside B

Provided By

JEOL Database JEOL Logo

Description

Charantoside B belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. charantoside B is found in Momordica charantia. charantoside B was first documented in 2010 (Nhiem, N. X., et al.). Based on a literature review very few articles have been published on Charantoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123543D          

103107  0  0  0  0            999 V2000
   -0.1172    1.2326   10.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.4246   10.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.4212   11.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.3985    9.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1838    8.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8689    2.5078    8.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.4903    6.8416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7987    1.2651    5.4936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2643    1.4007    5.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.5501    4.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5732    0.4842    4.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4214    0.5874    3.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4188    0.3511    2.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2466   -1.2006    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.9465    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1396    0.3434    0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    1.3475   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.8212   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.2134   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.4053   -0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2510   -0.2303   -2.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4796   -1.5592   -2.8919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462   -2.2484   -3.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6823   -1.4579   -4.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.3816   -5.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7602   -0.3728   -5.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.0509   -6.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0520    1.4729   -7.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3086    1.8959   -7.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.8052   -8.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9049   -2.1530   -8.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -0.8940   -7.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6282   -2.0452   -8.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.0041   -6.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5467   -1.9438   -6.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.5166   -1.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0530   -3.5807   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -3.1391   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.9587   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552    2.0451   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    3.1108   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.3596    0.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0043    0.8344    1.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8404    1.1228    2.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    2.6716    3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.6362    9.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.6060   10.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    2.0648   10.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.9873   11.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.2120   12.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.1399   11.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1266    2.8103    9.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3978    2.2727    5.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3213   -0.4749    4.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.4604    5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.2972    5.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    1.5799    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.1376    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.5180    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.6838    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6597    3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.9985    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    0.0555    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    0.9471   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -1.4006   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -1.0379   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.4341   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.2359   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.2044   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1576   -2.3638   -5.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.3211   -6.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.9709   -6.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.7998   -7.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.8556   -6.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2091   -2.6507   -8.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -0.0220   -8.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -2.3379   -7.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -0.0317   -5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -2.0281   -5.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.5126   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -3.2602   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -3.8191   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -3.5136   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -2.4190   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -3.9921   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.8168   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.4513    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.0505   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.2338    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.3151    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3686    3.1418    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3  0  0  0
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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -0.1172    1.2326   10.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.4246   10.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.4212   11.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.3985    9.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1838    8.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8689    2.5078    8.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.4903    6.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.2651    5.4936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2643    1.4007    5.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.5501    4.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0552    2.0451   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123543D          

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M  END
> <DATABASE_ID>
NP0039484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(O[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])=O)C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(40)16-24-23(36(31,18-38)13-12-34(22,35)6)8-9-27(33(24,4)5)45-32-30(43)29(42)28(41)26(17-37)44-32/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23-,25+,26-,27+,28-,29-,30-,31+,32+,34-,35+,36-/m1/s1

> <INCHI_KEY>
VZFLYULDZDOMCK-JQHVLFEZSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.62303070564445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,9S,10S,11S,14R,15R)-9-hydroxy-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6,6,11,15-tetramethyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.6289026426666657

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181713722108785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208387553357126

> <JCHEM_PKA_STRONGEST_BASIC>
-1.344245102704956

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
170.97040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,9S,10S,11S,14R,15R)-9-hydroxy-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6,6,11,15-tetramethyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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  3 49  1  0
  3 50  1  0
  3 51  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 17 71  1  0
  6 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.117   1.233  10.035  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.142   0.425  10.195  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.178  -0.421  11.442  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.167   0.399   9.318  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.365   1.184   8.043  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.869   2.508   8.184  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.705   0.490   6.842  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.799   1.265   5.494  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.264   1.401   5.069  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.933   0.550   4.408  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.573   0.484   4.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.421   0.587   3.541  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.419   0.351   2.396  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.247  -1.201   2.321  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.838   0.947   1.009  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.140   0.343   0.435  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.827   1.347  -0.309  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.956  -0.821  -0.481  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.796  -1.213  -1.043  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.492  -0.405  -0.836  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.251  -0.230  -2.179  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.480  -1.559  -2.892  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.146  -2.248  -3.196  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.682  -1.458  -4.069  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.230  -1.382  -5.432  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.760  -0.373  -5.561  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.153  -0.051  -6.910  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.052   1.473  -7.066  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.309   1.896  -7.117  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.386  -0.805  -8.009  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.905  -2.153  -8.078  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.124  -0.894  -7.755  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.628  -2.045  -8.472  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.468  -1.004  -6.265  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.547  -1.944  -6.085  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.664  -2.517  -1.881  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.053  -3.581  -1.014  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.029  -3.139  -2.283  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.329   0.959  -0.056  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.055   2.045  -1.085  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.537   3.111  -1.240  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.709   1.360   0.581  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.004   0.834   1.998  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.840   1.123   2.957  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.651   2.672   3.059  0.00  0.00           C+0
HETATM   46  H   UNK     0      -0.247   1.636   9.029  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.994   0.606  10.232  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.124   2.065  10.746  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.111  -0.987  11.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.085   0.212  12.331  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.352  -1.140  11.438  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.999  -0.274   9.531  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.444   1.271   7.886  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.127   2.810   9.071  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.136  -0.512   6.716  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.647   0.344   7.086  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.398   2.273   5.656  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.885   1.816   5.866  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.375   2.090   4.230  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.686   0.432   4.783  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.321  -0.475   4.346  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.777  -0.460   5.342  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.850   1.297   5.506  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.882   1.580   3.473  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.243  -0.138   3.557  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.569  -1.518   1.675  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.163  -1.684   1.968  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.052  -1.660   3.295  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.093   1.999   1.198  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.809   0.056   1.251  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.638   0.947  -0.666  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.862  -1.401  -0.632  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.144  -1.038  -0.223  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.701   0.434  -2.856  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.227   0.236  -2.012  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.118  -2.204  -2.279  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.046  -1.379  -3.810  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.344  -3.211  -3.687  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.158  -2.364  -5.725  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.214  -0.321  -6.970  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.526   1.971  -6.213  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.542   1.800  -7.988  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.310   2.856  -6.947  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.581  -0.370  -8.995  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.209  -2.651  -8.562  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.637  -0.022  -8.174  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.400  -2.338  -7.937  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.836  -0.032  -5.915  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.629  -2.028  -5.114  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.191  -4.513  -1.575  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.040  -3.260  -0.669  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.535  -3.819  -0.120  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.577  -3.514  -1.411  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.674  -2.419  -2.799  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.884  -3.992  -2.957  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.925   1.817  -1.724  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.804   2.451   0.621  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.537   1.050  -0.067  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.239  -0.234   1.959  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.925   1.315   2.338  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.112   2.958   3.789  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.582   3.158   3.370  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.369   3.142   2.115  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    4    1                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52                                                  
CONECT    5    7    4    6   53                                             
CONECT    6    5   54                                                       
CONECT    7    8    5   55   56                                             
CONECT    8    7   10    9   57                                             
CONECT    9    8   58   59   60                                             
CONECT   10   11    8   44   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   13   11   64   65                                             
CONECT   13   14   15   44   12                                             
CONECT   14   13   66   67   68                                             
CONECT   15   16   13   39   69                                             
CONECT   16   15   18   17   70                                             
CONECT   17   16   71                                                       
CONECT   18   19   16   72                                                  
CONECT   19   20   18   36                                                  
CONECT   20   39   19   21   73                                             
CONECT   21   22   20   74   75                                             
CONECT   22   21   23   76   77                                             
CONECT   23   36   22   24   78                                             
CONECT   24   25   23                                                       
CONECT   25   24   34   26   79                                             
CONECT   26   27   25                                                       
CONECT   27   28   30   26   80                                             
CONECT   28   27   29   81   82                                             
CONECT   29   28   83                                                       
CONECT   30   32   27   31   84                                             
CONECT   31   30   85                                                       
CONECT   32   33   34   30   86                                             
CONECT   33   32   87                                                       
CONECT   34   35   25   32   88                                             
CONECT   35   34   89                                                       
CONECT   36   19   23   37   38                                             
CONECT   37   36   90   91   92                                             
CONECT   38   36   93   94   95                                             
CONECT   39   20   40   42   15                                             
CONECT   40   39   41   96                                                  
CONECT   41   40                                                            
CONECT   42   39   43   97   98                                             
CONECT   43   44   42   99  100                                             
CONECT   44   43   45   13   10                                             
CONECT   45   44  101  102  103                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -0.1172    1.2326   10.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.4246   10.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.4212   11.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.3985    9.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.1838    8.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8689    2.5078    8.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.4903    6.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.2651    5.4936 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2643    1.4007    5.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.5501    4.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5732    0.4842    4.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    0.5874    3.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.3511    2.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2466   -1.2006    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.9465    1.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1396    0.3434    0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    1.3475   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.8212   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.2134   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.4053   -0.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2510   -0.2303   -2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.5592   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -2.2484   -3.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6823   -1.4579   -4.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.3816   -5.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7602   -0.3728   -5.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.0509   -6.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0520    1.4729   -7.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.8959   -7.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.8052   -8.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9049   -2.1530   -8.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -0.8940   -7.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6282   -2.0452   -8.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -1.0041   -6.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5467   -1.9438   -6.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.5166   -1.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0530   -3.5807   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -3.1391   -2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.9587   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552    2.0451   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    3.1108   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.3596    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    0.8344    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    1.1228    2.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6513    2.6716    3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.6362    9.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.6060   10.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    2.0648   10.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.9873   11.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.2120   12.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.1399   11.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.2735    9.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    1.2711    7.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    2.8103    9.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.5118    6.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1576   -2.3638   -5.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.3211   -6.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    1.9709   -6.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2091   -2.6507   -8.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8039    2.4513    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2391   -0.2338    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1122    2.9577    3.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    3.1577    3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    3.1418    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₉

Average Mass

634.8510 Da

Monoisotopic Mass

634.40808 Da

IUPAC Name

(1R,2R,5S,9S,10S,11S,14R,15R)-9-hydroxy-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6,6,11,15-tetramethyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])C(=C([H])[C@]([H])(O[H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])=O)C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(40)16-24-23(36(31,18-38)13-12-34(22,35)6)8-9-27(33(24,4)5)45-32-30(43)29(42)28(41)26(17-37)44-32/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23-,25+,26-,27+,28-,29-,30-,31+,32+,34-,35+,36-/m1/s1

InChI Key

VZFLYULDZDOMCK-JQHVLFEZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Momordica charantia	JEOL database	Nhiem, N. X., et al, Chem. Pharm. Bull. 58, 720 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
23-hydroxysteroid
19-oxosteroid
14-alpha-methylsteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
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	2.77	ALOGPS
logP	2.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.97 m³·mol⁻¹	ChemAxon
Polarizability	71.62 Å³	ChemAxon
Number of Rings	5	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

29419383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46210303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nhiem, N. X., et al. (2010). Nhiem, N. X., et al, Chem. Pharm. Bull. 58, 720 (2010). Chem. Pharm. Bull..

Showing NP-Card for charantoside B (NP0039484)

MOL for NP0039484 (charantoside B)

3D MOL for NP0039484 (charantoside B)

3D SDF for NP0039484 (charantoside B)

3D-SDF for NP0039484 (charantoside B)

PDB for NP0039484 (charantoside B)

3D PDB for NP0039484 (charantoside B)

SMILES for NP0039484 (charantoside B)

INCHI for NP0039484 (charantoside B)

Structure for NP0039484 (charantoside B)

3D Structure for NP0039484 (charantoside B)