NP-MRD: Showing NP-Card for charantoside III (NP0033132)

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Record Information

Version

2.0

Created at

2021-06-19 23:45:48 UTC

Updated at

2021-06-30 00:02:44 UTC

NP-MRD ID

NP0033132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

charantoside III

Provided By

JEOL Database JEOL Logo

Description

Charantoside III belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. charantoside III is found in Momordica charantia. charantoside III was first documented in 2007 (Akihisa, T., et al.). Based on a literature review very few articles have been published on charantoside III.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101453D          

 99104  0  0  0  0            999 V2000
    2.8326   -9.9975    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -9.2262    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -9.8470    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -7.7773    2.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -6.8903    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -5.3983    2.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4423   -4.6455    1.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0011   -5.0666    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -3.1052    1.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1067   -2.6849    0.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0383   -1.2828    0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6204   -0.7821    0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6951   -0.2509    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.3125   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8723    1.5868   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    2.7879   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    2.9388    0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1944    2.7589   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.3468   -1.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5078    0.5924   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3031   -0.7153    0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3551   -1.8251    0.9688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7919   -2.1165    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7316   -2.6590   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.7196    0.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1431    1.8557    1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4334    3.2086    2.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0821    4.3576    1.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104    4.1781    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    5.3396   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6760    5.6456    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    6.7875    0.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4927    7.1161    1.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1376    8.3585    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    6.5176   -1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8037    7.6603   -1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    6.1498   -2.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6183    5.7984   -3.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    4.9909   -1.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0883    4.7233   -2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    4.3287    0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7197    5.4794   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.6152    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -9.5780    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190  -11.0806    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -9.5189    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264  -10.9413    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -9.5760    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -7.3939    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -7.2229    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -5.1525    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3112   -4.7349    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4886   -2.8684    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -3.3830    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8275   -0.6313    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.7221    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.9017    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.1450    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.0677   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.5212   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    3.6752   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.0254   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.2205   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.1381   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.5127    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.7152    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.5596    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.5391   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.9628   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.9385   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.5958    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.0698    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.6981    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    3.2490    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    3.3007    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    5.3042    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    6.1858   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    7.6562   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    6.3280    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333    7.1749    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    8.3822   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    5.6911   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924    7.4685   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    7.0197   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    5.3852   -4.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    4.0784   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    4.0930   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    6.4384    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    5.5903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    5.3266   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    3.7873    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9089    5.5116    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 25 26  1  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.8326   -9.9975    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -9.2262    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -9.8470    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -7.7773    2.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -6.8903    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -5.3983    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -4.6455    1.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0011   -5.0666    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -3.1052    1.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1067   -2.6849    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6204   -0.7821    0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6951   -0.2509    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.3125   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8723    1.5868   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1944    2.7589   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8037    7.6603   -1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6183    5.7984   -3.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7197    5.4794   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.6152    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -9.5780    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190  -11.0806    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101453D          

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 32 33  1  0  0  0  0
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 16 67  1  0  0  0  0
 15 66  1  0  0  0  0
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  9 57  1  1  0  0  0
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  7 53  1  6  0  0  0
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 32 84  1  6  0  0  0
 34 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033132

> <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@@]4(OC([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])=C4[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])[H])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/C36H56O7/c1-21(2)9-8-10-22(3)23-13-15-34(7)25-14-16-36-26(35(25,20-41-36)18-17-33(23,34)6)11-12-27(32(36,4)5)43-31-30(40)29(39)28(38)24(19-37)42-31/h8-9,14,16,22-31,37-40H,1,10-13,15,17-20H2,2-7H3/b9-8+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
QFMGCFIFVIVJLB-RWWGMUTBSA-N

> <FORMULA>
C36H56O7

> <MOLECULAR_WEIGHT>
600.837

> <EXACT_MASS>
600.402604143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.42421748896882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.674658379000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084385931639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210546757678145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
167.09700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    2.8326   -9.9975    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 75  1  0
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 13 64  1  0
 43 97  1  0
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 33 86  1  0
 32 84  1  6
 34 87  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       2.833  -9.998   3.839  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.138  -9.226   2.782  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473  -9.847   1.452  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.145  -7.777   2.922  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.432  -6.890   1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.426  -5.398   2.164  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.442  -4.646   1.225  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.001  -5.067   1.540  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.649  -3.105   1.354  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.107  -2.685   0.974  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.038  -1.283   0.335  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.620  -0.782   0.661  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.695  -0.251   2.132  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.056   0.313  -0.298  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.872   1.587  -0.300  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.302   2.788  -0.117  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.810   2.939   0.159  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.194   2.759  -1.141  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.047   1.347  -1.321  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.508   0.592  -0.076  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.303  -0.715   0.129  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.355  -1.825   0.969  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.792  -2.116   0.502  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.732  -2.659  -0.963  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.307   1.720   0.975  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.143   1.856   1.479  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.433   3.209   2.120  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.082   4.358   1.171  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.910   4.178   0.020  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.610   5.340  -0.413  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.676   5.646   0.484  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.429   6.787   0.052  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.493   7.116   1.109  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.138   8.358   0.848  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.076   6.518  -1.319  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.804   7.660  -1.785  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.993   6.150  -2.334  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.618   5.798  -3.579  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.152   4.991  -1.811  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.088   4.723  -2.738  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.432   4.329   0.782  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.720   5.479  -0.214  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.274   4.615   2.054  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.587  -9.578   4.809  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.819 -11.081   3.763  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.766  -9.519   0.682  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.426 -10.941   1.488  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.487  -9.576   1.141  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.889  -7.394   3.909  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.699  -7.223   0.955  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.193  -5.152   3.208  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.453  -5.059   1.988  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.665  -4.952   0.195  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.311  -4.735   0.762  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.670  -4.658   2.500  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.893  -6.155   1.585  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.489  -2.868   2.415  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.566  -3.383   0.265  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.738  -2.667   1.870  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.199  -1.356  -0.747  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.827  -0.631   0.726  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.196   0.722   2.178  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.277  -0.902   2.792  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.717  -0.145   2.602  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.172  -0.068  -1.321  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.934   1.521  -0.525  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.919   3.675  -0.213  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.416   1.025  -2.259  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.130   1.220  -1.433  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.526  -1.138  -0.859  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.292  -0.513   0.553  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.274  -2.715   0.879  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.320  -1.560   2.030  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.083  -3.539  -1.025  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.712  -2.963  -1.343  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.331  -1.938  -1.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.929   1.596   1.863  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.343   1.070   2.218  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.863   1.698   0.668  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.504   3.249   2.358  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.899   3.301   3.071  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.325   5.304   1.672  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.916   6.186  -0.475  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.761   7.656  -0.025  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.252   6.328   1.159  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.033   7.175   2.101  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.333   8.382  -0.114  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.794   5.691  -1.242  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.992   7.468  -2.728  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.362   7.020  -2.556  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.907   5.385  -4.110  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.761   4.078  -1.770  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.490   4.093  -2.276  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.376   6.438   0.191  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.790   5.590  -0.416  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.226   5.327  -1.177  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.247   3.787   2.769  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.327   4.796   1.813  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.909   5.512   2.570  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    5    2   49                                                  
CONECT    5    6    4   50                                                  
CONECT    6    7    5   51   52                                             
CONECT    7    9    6    8   53                                             
CONECT    8    7   54   55   56                                             
CONECT    9    7   10   23   57                                             
CONECT   10   11    9   58   59                                             
CONECT   11   12   10   60   61                                             
CONECT   12   14   13   23   11                                             
CONECT   13   12   62   63   64                                             
CONECT   14   65   12   15   20                                             
CONECT   15   16   14   66                                                  
CONECT   16   17   15   67                                                  
CONECT   17   25   18   16   41                                             
CONECT   18   17   19                                                       
CONECT   19   20   18   68   69                                             
CONECT   20   19   21   25   14                                             
CONECT   21   20   22   70   71                                             
CONECT   22   23   21   72   73                                             
CONECT   23   22   12    9   24                                             
CONECT   24   23   74   75   76                                             
CONECT   25   26   17   77   20                                             
CONECT   26   25   27   78   79                                             
CONECT   27   28   26   80   81                                             
CONECT   28   27   41   29   82                                             
CONECT   29   28   30                                                       
CONECT   30   39   31   29   83                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   84                                             
CONECT   33   34   32   85   86                                             
CONECT   34   33   87                                                       
CONECT   35   37   32   36   88                                             
CONECT   36   35   89                                                       
CONECT   37   39   35   38   90                                             
CONECT   38   37   91                                                       
CONECT   39   30   37   40   92                                             
CONECT   40   39   93                                                       
CONECT   41   43   28   42   17                                             
CONECT   42   41   94   95   96                                             
CONECT   43   41   97   98   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    2.8326   -9.9975    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -9.2262    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -9.8470    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -7.7773    2.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -6.8903    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -5.3983    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -4.6455    1.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0011   -5.0666    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -3.1052    1.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1067   -2.6849    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -1.2828    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -0.7821    0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6951   -0.2509    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.3125   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8723    1.5868   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    2.7879   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    2.9388    0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1944    2.7589   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.3468   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.5924   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3031   -0.7153    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.8251    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.1165    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7316   -2.6590   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.7196    0.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1431    1.8557    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    3.2086    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    4.3576    1.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9104    4.1781    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    5.3396   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6760    5.6456    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    6.7875    0.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4927    7.1161    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    8.3585    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    6.5176   -1.3185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8037    7.6603   -1.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    6.1498   -2.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6183    5.7984   -3.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    4.9909   -1.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0883    4.7233   -2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    4.3287    0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7197    5.4794   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.6152    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -9.5780    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190  -11.0806    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -9.5189    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264  -10.9413    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -9.5760    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -7.3939    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -7.2229    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -5.1525    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -5.0594    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -4.9515    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -4.7349    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -4.6577    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -6.1547    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.8684    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -3.3830    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -2.6666    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.3560   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -0.6313    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.7221    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.9017    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.1450    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.0677   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.5212   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    3.6752   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.0254   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.2205   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.1381   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.5127    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.7152    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.5596    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.5391   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.9628   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.9385   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.5958    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.0698    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.6981    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    3.2490    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4902    4.0930   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    6.4384    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    5.5903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2468    3.7873    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    4.7957    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    5.5116    2.5695 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

C₃₆H₅₆O₇

Average Mass

600.8370 Da

Monoisotopic Mass

600.40260 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

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@@]4(OC([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])=C4[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])[H])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/C36H56O7/c1-21(2)9-8-10-22(3)23-13-15-34(7)25-14-16-36-26(35(25,20-41-36)18-17-33(23,34)6)11-12-27(32(36,4)5)43-31-30(40)29(39)28(38)24(19-37)42-31/h8-9,14,16,22-31,37-40H,1,10-13,15,17-20H2,2-7H3/b9-8+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,33-,34+,35+,36-/m1/s1

InChI Key

QFMGCFIFVIVJLB-RWWGMUTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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	Akihisa, T., et al, J. Nat. Prod. 70, 1233 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	4.84	ALOGPS
logP	4.67	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.1 m³·mol⁻¹	ChemAxon
Polarizability	70.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

23311349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23626169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa, T., et al. (2007). Akihisa, T., et al, J. Nat. Prod. 70, 1233 (2007). J. Nat. Prod..

Showing NP-Card for charantoside III (NP0033132)

MOL for NP0033132 (charantoside III)

3D MOL for NP0033132 (charantoside III)

3D SDF for NP0033132 (charantoside III)

3D-SDF for NP0033132 (charantoside III)

PDB for NP0033132 (charantoside III)

3D PDB for NP0033132 (charantoside III)

SMILES for NP0033132 (charantoside III)

INCHI for NP0033132 (charantoside III)

Structure for NP0033132 (charantoside III)

3D Structure for NP0033132 (charantoside III)