NP-MRD: Showing NP-Card for (+)-Ginsenoside Rs7 (NP0073508)

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Record Information

Version

2.0

Created at

2022-04-28 18:44:52 UTC

Updated at

2022-04-28 18:44:52 UTC

NP-MRD ID

NP0073508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Ginsenoside Rs7

Description

6Alpha-(6-O-Acetyl-beta-D-glucopyranosyloxy)dammara-20,24-diene-3beta,12beta-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Ginsenoside Rs7 is found in Panax ginseng C.A.Meyer . Based on a literature review very few articles have been published on 6alpha-(6-O-Acetyl-beta-D-glucopyranosyloxy)dammara-20,24-diene-3beta,12beta-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220442D          

 47 51  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.5517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3369   -2.4065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0566   -1.6306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -3.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -5.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  6  0  0  0
 28 30  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 31 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  1  0  0  0
  8 43  1  6  0  0  0
  5 44  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 47  1  6  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    6.2613   -0.6683    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    0.0273    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    1.1148   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    1.5242   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    2.0988    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044    3.3126    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    4.0855   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 14  9  1  0
 46 18  1  0
 43 31  1  0
 46 12  1  0
 28 19  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  5 54  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  1 48  1  0
  1 49  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  6
 15 70  1  1
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  1
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  1
 24 83  1  0
 26 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  1
 29 91  1  6
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 31 92  1  6
 33 93  1  6
 34 94  1  0
 34 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  1
 40100  1  0
 41101  1  1
 42102  1  0
 43103  1  1
 44104  1  0
M  END


  Mrv1652304282220442D          

 47 51  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.5517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3369   -2.4065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0566   -1.6306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -3.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -5.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  6  0  0  0
 28 30  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 31 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  1  0  0  0
  8 43  1  6  0  0  0
  5 44  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073508

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O9/c1-20(2)11-10-12-21(3)23-13-16-37(8)29(23)24(40)17-27-36(7)15-14-28(41)35(5,6)33(36)25(18-38(27,37)9)46-34-32(44)31(43)30(42)26(47-34)19-45-22(4)39/h11,23-34,40-44H,3,10,12-19H2,1-2,4-9H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,36-,37-,38-/m1/s1

> <INCHI_KEY>
UMTHRBGGTLLPEZ-AWTIYEGFSA-N

> <FORMULA>
C38H62O9

> <MOLECULAR_WEIGHT>
662.905

> <EXACT_MASS>
662.439383576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.75991582281816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.861024186666665

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20239713228699

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210775024041052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4468725687958425

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
178.48860000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.004  -3.586   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.011  -4.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.495  -4.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.972  -3.044   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.456  -2.773   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.503  -5.669   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.535  -6.212   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.542  -7.389   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.065  -8.837   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.072 -10.015   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.581  -9.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   47                                                  
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   44                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   29                                                  
CONECT    8    7    9   26   43                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    8   27   33   42                                             
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28    7                                                       
CONECT   30   28                                                            
CONECT   31   27   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   26                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   26                                                            
CONECT   43    8                                                            
CONECT   44    5                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    2                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
6a-(6-O-Acetyl-b-D-glucopyranosyloxy)dammara-20,24-diene-3b,12b-diol	Generator
6Α-(6-O-acetyl-β-D-glucopyranosyloxy)dammara-20,24-diene-3β,12β-diol	Generator

Chemical Formula

C₃₈H₆₂O₉

Average Mass

662.9050 Da

Monoisotopic Mass

662.43938 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H62O9/c1-20(2)11-10-12-21(3)23-13-16-37(8)29(23)24(40)17-27-36(7)15-14-28(41)35(5,6)33(36)25(18-38(27,37)9)46-34-32(44)31(43)30(42)26(47-34)19-45-22(4)39/h11,23-34,40-44H,3,10,12-19H2,1-2,4-9H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,36-,37-,38-/m1/s1

InChI Key

UMTHRBGGTLLPEZ-AWTIYEGFSA-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
Panax ginseng C.A.Meyer	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
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.51	ALOGPS
logP	3.86	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.49 m³·mol⁻¹	ChemAxon
Polarizability	75.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

101111174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Ginsenoside Rs7 (NP0073508)

MOL for NP0073508 ((+)-Ginsenoside Rs7)

3D MOL for NP0073508 ((+)-Ginsenoside Rs7)

3D SDF for NP0073508 ((+)-Ginsenoside Rs7)

3D-SDF for NP0073508 ((+)-Ginsenoside Rs7)

PDB for NP0073508 ((+)-Ginsenoside Rs7)

3D PDB for NP0073508 ((+)-Ginsenoside Rs7)

SMILES for NP0073508 ((+)-Ginsenoside Rs7)

INCHI for NP0073508 ((+)-Ginsenoside Rs7)

Structure for NP0073508 ((+)-Ginsenoside Rs7)

3D Structure for NP0073508 ((+)-Ginsenoside Rs7)