NP-MRD: Showing NP-Card for Sutherlandioside E (NP0332968)

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Record Information

Version

2.0

Created at

2024-05-03 00:39:54 UTC

Updated at

2025-07-30 21:52:17 UTC

NP-MRD ID

NP0332968

Natural Product DOI

https://doi.org/10.57994/2249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sutherlandioside E

Description

Sutherlandioside E belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on Sutherlandioside E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152303162D          

 46 50  0  0  1  0            999 V2000
    6.4305    4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223    3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4727    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.0310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0841    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.3447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2082    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    3.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4030    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    1.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6014    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -0.0458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -0.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -1.1674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.6562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7863   -0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5484    0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0154    1.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    2.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    4.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 28  1  0  0  0  0
 37 38  1  1  0  0  0
 25 39  1  0  0  0  0
 24 40  1  1  0  0  0
 21 41  1  1  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END


  Mrv2104 01152303162D          

 46 50  0  0  1  0            999 V2000
    6.4305    4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223    3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4727    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.0310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0841    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.3447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2082    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    3.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4030    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    1.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6014    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -0.0458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -0.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -1.1674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.6562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7863   -0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5484    0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0154    1.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    2.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    4.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 28  1  0  0  0  0
 37 38  1  1  0  0  0
 25 39  1  0  0  0  0
 24 40  1  1  0  0  0
 21 41  1  1  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C1CC[C@]2(C)[C@]1(C)CC=C1CC3C(C[C@H](O)[C@@]21C)C(C)(C)C=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O9/c1-20(9-10-27(40)34(4,5)46-32-31(44)30(43)29(42)26(19-38)45-32)23-12-16-36(7)35(23,6)15-11-21-17-22-24(18-28(41)37(21,36)8)33(2,3)14-13-25(22)39/h11,13-14,20,22-24,26-32,38,40-44H,9-10,12,15-19H2,1-8H3/t20-,22?,23?,24?,26-,27+,28+,29-,30-,31-,32+,35-,36-,37+/m1/s1

> <INCHI_KEY>
SUDBJAWKVNFVGM-IUQCLNQVSA-N

> <FORMULA>
C37H60O9

> <MOLECULAR_WEIGHT>
648.878

> <EXACT_MASS>
648.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.83091433574444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12R,16R)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,7,11,12,16-pentamethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),5-dien-4-one

> <JCHEM_LOGP>
3.3581975006666642

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.143720967569926

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203164810342708

> <JCHEM_PKA_STRONGEST_BASIC>
0.016474225767825812

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
175.93380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12R,16R)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,7,11,12,16-pentamethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),5-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  O   UNK     0      12.004   7.509   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.988   5.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.647   5.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.631   3.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.418   2.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.920   3.082   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.948   1.888   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.266   4.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.482   3.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.948   5.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.453   6.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.093   7.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.556   7.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.874   5.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890   6.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.729   4.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.989   2.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.775   3.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.330   3.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.392   5.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.183   6.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.752   5.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.530   4.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.901   3.532   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.123   2.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.646   2.230   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.345   0.484   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.775  -0.086   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.997  -1.609   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.428  -2.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.650  -3.703   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.081  -4.273   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.637  -1.225   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.068  -1.794   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.415   0.299   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.624   1.253   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.984   0.869   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.762   2.393   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.401   1.786   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.109   4.486   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.405   7.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.957   2.889   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.956   1.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.935   1.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.299   3.646   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.314   5.186   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    3                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14    8   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26   27   39                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   25                                                            
CONECT   40   24                                                            
CONECT   41   21                                                            
CONECT   42    4   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₉

Average Mass

648.8780 Da

Monoisotopic Mass

648.42373 Da

IUPAC Name

(10S,11R,12R,16R)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,7,11,12,16-pentamethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),5-dien-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C1CC[C@]2(C)[C@]1(C)CC=C1CC3C(C[C@H](O)[C@@]21C)C(C)(C)C=CC3=O

InChI Identifier

InChI=1S/C37H60O9/c1-20(9-10-27(40)34(4,5)46-32-31(44)30(43)29(42)26(19-38)45-32)23-12-16-36(7)35(23,6)15-11-21-17-22-24(18-28(41)37(21,36)8)33(2,3)14-13-25(22)39/h11,13-14,20,22-24,26-32,38,40-44H,9-10,12,15-19H2,1-8H3/t20-,22?,23?,24?,26-,27+,28+,29-,30-,31-,32+,35-,36-,37+/m1/s1

InChI Key

SUDBJAWKVNFVGM-IUQCLNQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	ebeukes@uwc.ac.za	University of the Western Cape	Edith Antunes	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sutherlandia Frutescens		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Cyclohexenone
Fatty acyl
Oxane
Monosaccharide
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.36	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	0.016	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.93 m³·mol⁻¹	ChemAxon
Polarizability	72.83 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sutherlandioside E (NP0332968)

MOL for NP0332968 (Sutherlandioside E)

3D MOL for NP0332968 (Sutherlandioside E)

3D SDF for NP0332968 (Sutherlandioside E)

3D-SDF for NP0332968 (Sutherlandioside E)

PDB for NP0332968 (Sutherlandioside E)

3D PDB for NP0332968 (Sutherlandioside E)

SMILES for NP0332968 (Sutherlandioside E)

INCHI for NP0332968 (Sutherlandioside E)

Structure for NP0332968 (Sutherlandioside E)

3D Structure for NP0332968 (Sutherlandioside E)