NP-MRD: Showing NP-Card for Gynosaponin TN-1 (NP0079067)

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Record Information

Version

2.0

Created at

2022-04-29 00:08:22 UTC

Updated at

2022-04-29 00:08:22 UTC

NP-MRD ID

NP0079067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gynosaponin TN-1

Description

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S)-6-methyl-2-[(1R,2S,4R,5S,7S,10R,11S,14S,15R,16S)-4,5,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Gynosaponin TN-1 is found in Gynostemma pentaphyllum . Based on a literature review very few articles have been published on (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S)-6-methyl-2-[(1R,2S,4R,5S,7S,10R,11S,14S,15R,16S)-4,5,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202082D          

 45 49  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  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
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  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
    5.2939   -0.7929    0.0000 C   0  0  2  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
    6.7094   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3607   -0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1249   -0.4020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2377   -1.2192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5864   -1.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8222   -1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993   -2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   -2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.7262    0.0000 O   0  0  0  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
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -3.3982    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
    3.4850    1.4085    0.0000 C   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
    1.7781    1.6739    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
    1.5266    0.2673    0.0000 C   0  0  1  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
   -0.0976    0.5577    0.0000 C   0  0  2  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
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  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
   -0.3492   -0.8489    0.0000 O   0  0  0  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
    3.1814    1.5170    0.0000 C   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  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  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
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  6  0  0  0
 11 24  1  6  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  6  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  1  0  0  0
 37 43  1  1  0  0  0
 35 44  1  1  0  0  0
  3 45  1  6  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -3.8050    5.6303   -2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    5.0283   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    5.5091   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    4.0786   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    3.4144    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.9984    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.9540   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
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  7 21  1  0
 21 22  1  0
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 30 31  1  0
 31 32  1  6
 31 33  1  0
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 34 35  1  0
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 42 43  1  0
 43 44  1  0
 44 45  1  1
 19 10  1  0
 26 21  1  0
 44 30  1  0
 44 24  1  0
 41 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  6
 12 61  1  6
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 17 67  1  6
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  1
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  6
 27 80  1  6
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  1
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  1
 35 91  1  0
 36 92  1  1
 37 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  1
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
M  END


  Mrv1652304292202082D          

 45 49  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  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
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  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
    5.2939   -0.7929    0.0000 C   0  0  2  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
    6.7094   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3607   -0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1249   -0.4020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2377   -1.2192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5864   -1.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8222   -1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993   -2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   -2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.7262    0.0000 O   0  0  0  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
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -3.3982    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
    3.4850    1.4085    0.0000 C   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
    1.7781    1.6739    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
    1.5266    0.2673    0.0000 C   0  0  1  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
   -0.0976    0.5577    0.0000 C   0  0  2  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
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  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
   -0.3492   -0.8489    0.0000 O   0  0  0  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
    3.1814    1.5170    0.0000 C   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  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  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
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  6  0  0  0
 11 24  1  6  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  6  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  1  0  0  0
 37 43  1  1  0  0  0
 35 44  1  1  0  0  0
  3 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
VRIIDCOLNSFSHH-OXABDINSSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22514698876002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S)-6-methyl-2-[(1R,2S,4R,5S,7S,10R,11S,14S,15R,16S)-4,5,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.686198552333331

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072655304658774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193015638084528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838906025880121

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.01070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S)-6-methyl-2-[(1R,2S,4R,5S,7S,10R,11S,14S,15R,16S)-4,5,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.098  -0.535   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.524  -1.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.740  -0.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.166  -0.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.377  -2.276   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.161  -3.221   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.735  -2.641   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.372  -4.747   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.798  -5.327   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.804  -2.856   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.382   0.195   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.529   1.356   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.192  -5.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.717  -5.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.663  -6.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.298  -3.701   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.939   2.832   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   32   45                                             
CONECT    4    3    5   10   31                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   24   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   14                                                            
CONECT   24   11                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    4                                                            
CONECT   32    3   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34    2   36   44                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   35                                                            
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₉

Average Mass

638.8830 Da

Monoisotopic Mass

638.43938 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33+,34+,35-,36-/m0/s1

InChI Key

VRIIDCOLNSFSHH-OXABDINSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Gynostemma pentaphyllum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-alpha-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	2.82	ALOGPS
logP	2.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	73.23 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

154496703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gynosaponin TN-1 (NP0079067)

MOL for NP0079067 (Gynosaponin TN-1)

3D MOL for NP0079067 (Gynosaponin TN-1)

3D SDF for NP0079067 (Gynosaponin TN-1)

3D-SDF for NP0079067 (Gynosaponin TN-1)

PDB for NP0079067 (Gynosaponin TN-1)

3D PDB for NP0079067 (Gynosaponin TN-1)

SMILES for NP0079067 (Gynosaponin TN-1)

INCHI for NP0079067 (Gynosaponin TN-1)

Structure for NP0079067 (Gynosaponin TN-1)

3D Structure for NP0079067 (Gynosaponin TN-1)