NP-MRD: Showing NP-Card for Chikusetsusaponin Ia (NP0085533)

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Record Information

Version

2.0

Created at

2022-04-29 06:01:33 UTC

Updated at

2022-04-29 06:01:33 UTC

NP-MRD ID

NP0085533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chikusetsusaponin Ia

Description

Chikusetsusaponin Ia, also known as ginsenoside-RG(1) or sanchinoside C(1), belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Chikusetsusaponin Ia is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, chikusetsusaponin ia has been detected, but not quantified in, tea. Chikusetsusaponin Ia is found in Panax japonicus . Chikusetsusaponin Ia was first documented in 2000 (PMID: 19003395). This could make chikusetsusaponin ia a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241219462D          

 53 58  0  0  0  0            999 V2000
    3.8943    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    3.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  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
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 48  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
  -11.3620    1.3967    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9174    1.7877    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559    1.8439    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1713    2.0528    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735    2.4415    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    1.5731    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360    0.1706    0.6591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8470   -0.6715    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    0.3638    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -0.4861    0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4122   -1.8862    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -2.8064    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -1.9984   -0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2580   -2.7830   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -0.8313   -1.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4457    0.1311   -1.9790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1437    1.2179   -2.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.6190   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.5481   -1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7084   -0.0603   -1.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6496    1.4198   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.6423   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0771   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.2412   -0.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8598    1.4343   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.2243   -0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    1.6039   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.3826   -1.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.3577   -1.8222   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -1.2178   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4730    2.0726    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3883    3.4049    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.3702    0.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8213    1.7636    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.4104    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.3863    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2822   -0.4518    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.6560    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.7064   -0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8744   -2.9406   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1592   -1.8374    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -2.2514    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7933   -3.3629    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -3.8602   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.6592   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -2.4267   -2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -1.2576   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5634   -2.1443   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055   -0.1272   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -1.4699   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6801   -0.9500    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541   -2.0483    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0864    0.3833    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003   -3.0679    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -1.4337    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7629    2.4150    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    2.6231    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50117  1  0
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 51120  1  0
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 53122  1  0
 53123  1  0
M  END


  Mrv0541 02241219462D          

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 41 42  1  0  0  0  0
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 43 50  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3

> <INCHI_KEY>
DGSOBIYFLJXVQZ-UHFFFAOYSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.9873

> <EXACT_MASS>
754.486727704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
85.75061772995087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.620601455666664

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459332962374777

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926994853115339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8388984516715547

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
196.10000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.269   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.872   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.960   2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.562   0.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.048   0.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.392  -4.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.622  -2.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.121  -3.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.991  -1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.085  -0.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.486  -1.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.287  -0.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.953  -1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.953  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.287  -3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.622  -4.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.287   1.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.287  -5.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.953  -5.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.620  -5.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.620  -3.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.620  -1.980   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.073   1.131   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.693   5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.181   5.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.579   7.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.286  -2.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.049  -3.520   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.049  -5.060   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.381  -5.830   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.715  -5.060   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.715  -3.520   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.047  -2.750   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.047  -1.210   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.382  -0.440   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.382   1.100   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.047   1.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.047   3.409   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.382   4.179   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.382   5.719   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.047  -7.370   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.047  -5.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.382  -5.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.382  -3.520   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.716  -2.750   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.048   4.179   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.716   3.409   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.716   1.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.048   1.100   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.716  -5.830   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.704  -7.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.286  -5.830   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.277  -7.008   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   31   41   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   33   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   39   46   48                                                  
CONECT   48   36   47   49                                                  
CONECT   49   48                                                            
CONECT   50   43                                                            
CONECT   51   52                                                            
CONECT   52   20   29   51   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
Ginsenoside-RG(1)	HMDB
Sanchinoside C(1)	HMDB
Sanchinoside C1	MeSH
Panaxoside RG1	MeSH
Ginsenoside RG1	MeSH

Chemical Formula

C₄₁H₇₀O₁₂

Average Mass

754.9873 Da

Monoisotopic Mass

754.48673 Da

IUPAC Name

2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3

InChI Key

DGSOBIYFLJXVQZ-UHFFFAOYSA-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 Japonicus	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
Steroidal glycoside
20-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid saponin (CHEBI:81171 )
Dammarenes (C17544 )

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	2.64	ALOGPS
logP	2.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.1 m³·mol⁻¹	ChemAxon
Polarizability	85.75 Å³	ChemAxon
Number of Rings	6	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

HMDB0034994

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013597

KNApSAcK ID

Not Available

Chemspider ID

30791637

KEGG Compound ID

C17544

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13386145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fukuda N, Tanaka H, Shoyama Y: Formation of monoclonal antibody against a major ginseng component, ginsenoside Rg1 and its characterization. Monoclonal antibody for a ginseng saponin. Cytotechnology. 2000 Nov;34(3):197-204. doi: 10.1023/A:1008162703957. [PubMed:19003395 ]

Showing NP-Card for Chikusetsusaponin Ia (NP0085533)

MOL for NP0085533 (Chikusetsusaponin Ia)

3D MOL for NP0085533 (Chikusetsusaponin Ia)

3D SDF for NP0085533 (Chikusetsusaponin Ia)

3D-SDF for NP0085533 (Chikusetsusaponin Ia)

PDB for NP0085533 (Chikusetsusaponin Ia)

3D PDB for NP0085533 (Chikusetsusaponin Ia)

SMILES for NP0085533 (Chikusetsusaponin Ia)

INCHI for NP0085533 (Chikusetsusaponin Ia)

Structure for NP0085533 (Chikusetsusaponin Ia)

3D Structure for NP0085533 (Chikusetsusaponin Ia)