NP-MRD: Showing NP-Card for Sutherlandioside G (NP0332970)

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Record Information

Version

2.0

Created at

2024-05-03 01:04:40 UTC

Updated at

2026-02-04 07:13:15 UTC

NP-MRD ID

NP0332970

Natural Product DOI

https://doi.org/10.57994/2251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sutherlandioside G

Description

Sutherlandioside G belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Sutherlandioside G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152303412D          

 61 67  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3574    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5528    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    6.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9183    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    6.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9056    6.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
  5 21  1  1  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 32  1  0  0  0  0
 33  2  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 37 41  1  6  0  0  0
 42 37  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 49  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 57 55  1  0  0  0  0
 57 47  1  0  0  0  0
 57 58  1  1  0  0  0
 59 57  1  0  0  0  0
 42 59  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 40 60  1  0  0  0  0
 60 61  2  0  0  0  0
M  END


  Mrv2104 01152303412D          

 61 67  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3574    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5528    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    6.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9183    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    6.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9056    6.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
  5 21  1  1  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 32  1  0  0  0  0
 33  2  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 37 41  1  6  0  0  0
 42 37  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 49  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 57 55  1  0  0  0  0
 57 47  1  0  0  0  0
 57 58  1  1  0  0  0
 59 57  1  0  0  0  0
 42 59  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 40 60  1  0  0  0  0
 60 61  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O)C[C@]4([H])[C@]5(C[C@@]35C(=O)C[C@]12C)[C@@H](O)C[C@@H](O)C4(C)C)[C@H](C)CC[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O16/c1-18(19-10-11-39(6)34-20(45)12-23-37(2,3)24(46)13-25(47)41(23)17-42(34,41)26(48)14-40(19,39)7)8-9-27(57-35-32(53)30(51)28(49)21(15-43)55-35)38(4,5)58-36-33(54)31(52)29(50)22(16-44)56-36/h18-25,27-36,43-47,49-54H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,23+,24-,25+,27+,28+,29-,30-,31+,32+,33-,34+,35-,36+,39+,40-,41-,42-/m1/s1

> <INCHI_KEY>
HMVMUPJLVHVNFS-FERHDUPASA-N

> <FORMULA>
C42H70O16

> <MOLECULAR_WEIGHT>
831.006

> <EXACT_MASS>
830.466386174

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.61327153903738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.4141009540000014

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43026911830087

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909196686123392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827574407

> <JCHEM_POLAR_SURFACE_AREA>
276.5199999999999

> <JCHEM_REFRACTIVITY>
202.96500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,6R,8S,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-6-methyl-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-18-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  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.522   9.983   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.467  11.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.887  12.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.832  13.841   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.357  13.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.361  12.836   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.781  14.262   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.416  11.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.890  11.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.996  10.193   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.051   8.977   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.898   3.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.953   1.845   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.424   2.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.004   1.424   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.369   4.066   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.894   3.855   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.788   5.493   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.259   6.498   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      11.783   3.824   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       7.215   3.893   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.162  -0.181   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.230   6.248   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   22                                                       
CONECT   33    2   34   35   38                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41   42                                             
CONECT   38   37   33   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   60                                                       
CONECT   41   37                                                            
CONECT   42   37   43   44   59                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   57                                             
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   47   58   59                                             
CONECT   58   57   59                                                       
CONECT   59   57   42   58   60                                             
CONECT   60   59   40   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₆

Average Mass

831.0060 Da

Monoisotopic Mass

830.46639 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O)C[C@]4([H])[C@]5(C[C@@]35C(=O)C[C@]12C)[C@@H](O)C[C@@H](O)C4(C)C)[C@H](C)CC[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H70O16/c1-18(19-10-11-39(6)34-20(45)12-23-37(2,3)24(46)13-25(47)41(23)17-42(34,41)26(48)14-40(19,39)7)8-9-27(57-35-32(53)30(51)28(49)21(15-43)55-35)38(4,5)58-36-33(54)31(52)29(50)22(16-44)56-36/h18-25,27-36,43-47,49-54H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,23+,24-,25+,27+,28+,29-,30-,31+,32+,33-,34+,35-,36+,39+,40-,41-,42-/m1/s1

InChI Key

HMVMUPJLVHVNFS-FERHDUPASA-N

Experimental Spectra

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Sutherlandia Frutescens		Not Available
Sutherlandia Frutescens		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Polyprenol skeleton
1-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
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	-1.4	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.96 m³·mol⁻¹	ChemAxon
Polarizability	88.61 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sutherlandioside G (NP0332970)

MOL for NP0332970 (Sutherlandioside G)

3D MOL for NP0332970 (Sutherlandioside G)

3D SDF for NP0332970 (Sutherlandioside G)

3D-SDF for NP0332970 (Sutherlandioside G)

PDB for NP0332970 (Sutherlandioside G)

3D PDB for NP0332970 (Sutherlandioside G)

SMILES for NP0332970 (Sutherlandioside G)

INCHI for NP0332970 (Sutherlandioside G)

Structure for NP0332970 (Sutherlandioside G)

3D Structure for NP0332970 (Sutherlandioside G)