NP-MRD: Showing NP-Card for 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid (NP0206476)

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Record Information

Version

2.0

Created at

2022-09-05 02:44:23 UTC

Updated at

2022-09-05 02:44:23 UTC

NP-MRD ID

NP0206476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid

Description

7,11-Dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carboxylic acid belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid is found in Erysimum cheiranthoides. 7,11-Dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504582D          

 49 55  0  0  0  0            999 V2000
   -5.2219   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   10.2016    2.1006   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.7669   -1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4527    0.7432   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134   -0.3472   -0.5458 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5597   -0.3527    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.3031   -0.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4793   -1.5225   -0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7878   -1.9860   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.4141    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -0.2619    0.7834 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5625   -0.3094    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.1612    0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3669   -1.4205    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -1.1234   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -0.1385    0.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6832   -0.7809    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.1812    2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -2.0534    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    0.0885   -0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7525   -0.9619   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -0.8034   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    0.4905   -0.8449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0133    1.0138   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    0.4292    0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5892   -0.8097   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8443   -1.7431    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6407   -2.7947    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835   -3.8577    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437   -2.4383   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2550   -1.2040   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.6133    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319    1.4622    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    1.5137   -0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5768    2.5731    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    2.1726    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    1.1315    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5023    1.5528   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.9965    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.8547    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    0.9895    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5992    1.9608    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -1.5954   -0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8661   -2.3965    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8427   -1.2755    0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7413   -0.7628    1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -0.2989   -0.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9773   -1.0016   -1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989    2.9365   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.1130   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797    2.2483   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    0.5437   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -0.3084   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4220   -0.2524   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5667   -1.6775   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5662   -2.1640   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -1.7289    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3763   -2.2344    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3938    0.1339   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236   -1.4848   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 42  1  0
 42 43  1  0
 42 41  1  0
 41 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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M  END


  Mrv1533004241504582D          

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  1  2  1  0  0  0  0
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 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 42  1  0  0  0  0
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  4 44  1  0  0  0  0
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 44 46  1  0  0  0  0
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  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)CC(OC3CCC4(C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)C(O)=O)OC2C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)

> <INCHI_KEY>
CURMLGWGJTZFEZ-UHFFFAOYSA-N

> <FORMULA>
C35H52O14

> <MOLECULAR_WEIGHT>
696.787

> <EXACT_MASS>
696.335706354

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.93480275961113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.47974011999999905

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.183003608564824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114546829062792

> <JCHEM_PKA_STRONGEST_BASIC>
0.2688681019484058

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
167.07080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -9.748  -3.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.224  -1.673   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.708  -1.402   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.185   0.046   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.637   0.859   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.440  -1.020   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.207  -3.486   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.716  -2.580   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.178   1.223   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.655   2.672   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.694   0.952   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.687   2.130   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.217  -0.496   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.733  -0.767   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29   38                                             
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   12                                                       
CONECT   32   21   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32                                                       
CONECT   38   15   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   10   42                                                       
CONECT   42   41    6   43                                                  
CONECT   43   42                                                            
CONECT   44    4   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
7,11-Dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecane-2-carboxylate	Generator
7,11-Dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carboxylate	Generator

Chemical Formula

C₃₅H₅₂O₁₄

Average Mass

696.7870 Da

Monoisotopic Mass

696.33571 Da

IUPAC Name

7,11-dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carboxylic acid

Traditional Name

7,11-dihydroxy-5-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)CC(OC3CCC4(C5CCC6(C)C(CCC6(O)C5CCC4(O)C3)C3=CC(=O)OC3)C(O)=O)OC2C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)

InChI Key

CURMLGWGJTZFEZ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Erysimum cheiranthoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
19-oxosteroid
5-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
Oxosteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen 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	-0.1	ALOGPS
logP	0.48	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.07 m³·mol⁻¹	ChemAxon
Polarizability	72.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85105530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid (NP0206476)

MOL for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

3D MOL for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

3D SDF for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

3D-SDF for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

PDB for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

3D PDB for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

SMILES for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

INCHI for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

Structure for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)

3D Structure for NP0206476 (3a,5a-dihydroxy-7-({4-hydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carboxylic acid)