NP-MRD: Showing NP-Card for (1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one (NP0250198)

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Record Information

Version

2.0

Created at

2022-09-07 12:58:00 UTC

Updated at

2022-09-07 12:58:00 UTC

NP-MRD ID

NP0250198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one

Description

(2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-8-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one is found in Pfaffia iresinoides. Based on a literature review very few articles have been published on (2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-8-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214582D          

 44 48  0  0  1  0            999 V2000
    8.0539   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  6 55  1  6
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  0
 12 63  1  0
 13 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  6
 25 78  1  0
 26 79  1  1
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  1
 32 84  1  0
 32 85  1  0
 34 86  1  6
 36 87  1  1
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  1
 42 94  1  0
 43 95  1  6
 44 96  1  0
M  END


  Mrv1652309072214582D          

 44 48  0  0  1  0            999 V2000
    8.0539   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0819   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4055   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7837   -4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -3.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1492   -4.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1365   -3.2854    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  6  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 15 32  1  0  0  0  0
  2 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0250198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,31-,32+,33+/m0/s1

> <INCHI_KEY>
OGSPMXRKDOGBCR-WRPXSQPNSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3237091860274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-8-one

> <JCHEM_LOGP>
-0.9665635883333347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015481925056992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183623514616382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836709176467

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
160.5217

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.034  -5.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.613  -1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.298  -3.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.247  -4.122   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.098  -0.535   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.349  -3.280   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.294  -4.496   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.820  -4.285   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.765  -5.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.290  -5.290   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.871  -3.864   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.184  -6.927   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.130  -8.143   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.659  -7.138   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.079  -8.564   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.714  -5.922   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.188  -6.133   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   11   20                                             
CONECT   20   19                                                            
CONECT   21   16   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   15                                                       
CONECT   33    2   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,31-,32+,33+/m0/s1

InChI Key

OGSPMXRKDOGBCR-WRPXSQPNSA-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
Pfaffia iresinoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol-skeleton
Cholestane-skeleton
Steroidal glycoside
Tetrahydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
Oxosteroid
6-oxosteroid
3-beta-hydroxysteroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.97	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.52 m³·mol⁻¹	ChemAxon
Polarizability	68.32 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

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

14132162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one (NP0250198)

MOL for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

3D MOL for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

3D SDF for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

3D-SDF for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

PDB for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

3D PDB for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

SMILES for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

INCHI for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

Structure for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)

3D Structure for NP0250198 ((1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one)