NP-MRD: Showing NP-Card for 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol (NP0313571)

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Record Information

Version

2.0

Created at

2022-09-11 11:13:33 UTC

Updated at

2022-09-11 11:13:33 UTC

NP-MRD ID

NP0313571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol

Description

2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-4-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. 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol is found in Panax ginseng. 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506132D          

 56 61  0  0  0  0            999 V2000
   -0.7366    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    3.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  4  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
 11 12  1  0  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
 17 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 35 55  1  0  0  0  0
 41 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

126131  0  0  0  0  0  0  0  0999 V2000
   -1.8606    7.1014   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    6.8575   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2940    5.8788   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    5.0994   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    4.1186   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    2.6828   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0758    2.8201    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.8304   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.6075   -2.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8394    0.2900   -2.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.5142   -1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0799   -1.9462   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -2.6320   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -3.9734   -0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2191   -4.1834    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -5.2894    1.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0299   -4.9430    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -6.1340    2.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -6.0427    0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5897   -6.6940    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -4.8677   -0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0211   -0.4610   -1.9859 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4673    1.9347   -2.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4830    1.7842   -3.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0329   -0.0218   -0.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3957   -0.7156   -0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2377   -1.9403   -0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3603   -3.0892   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -2.0727   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -1.9449   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -2.7447    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6227   -3.9126    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -3.1348    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -4.5816    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -3.1933    3.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -2.2106    1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2514    5.1804    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    4.1430   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    4.4123   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    1.8249    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    3.4191    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2995    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.2086   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1694   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -2.0293   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -2.3925   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -4.1882   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -5.8845    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -4.3591    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1301    3.3715    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3637    3.5135   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0313571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OO)C=CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O15/c1-36(2,56-51)12-9-13-41(8,55-35-32(50)30(48)29(47)24(54-35)19-52-34-31(49)28(46)23(18-42)53-34)20-10-15-39(6)27(20)21(43)16-25-38(5)14-11-26(45)37(3,4)33(38)22(44)17-40(25,39)7/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3

> <INCHI_KEY>
IGVQEXVUAXUZKS-UHFFFAOYSA-N

> <FORMULA>
C41H70O15

> <MOLECULAR_WEIGHT>
802.996

> <EXACT_MASS>
802.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.10955368773023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.48962263566666386

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.072895074138014

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.503223546903547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275194841465186

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999996

> <JCHEM_REFRACTIVITY>
200.9914000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.375   2.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.051   1.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.632   3.038   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.478   1.031   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.689  -0.494   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.529   0.185   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.861  -4.038   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.072  -2.512   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.498  -1.932   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.709  -0.406   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.135   0.174   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.346   1.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.704   2.426   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.433   3.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.500   5.052   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.072   6.531   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.907   4.152   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.181   5.510   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.236   2.767   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.720   2.496   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.714  -2.877   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.140  -2.297   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.503  -4.403   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.719  -5.348   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.077  -4.983   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.866  -6.508   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   32                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   12   31                                                  
CONECT   31   30                                                            
CONECT   32    9   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   55                                             
CONECT   36   35                                                            
CONECT   37   35   32   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   55                                                  
CONECT   42   41   43   44   51                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   42   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   35   41   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₅

Average Mass

802.9960 Da

Monoisotopic Mass

802.47147 Da

IUPAC Name

2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(OO)C=CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C41H70O15/c1-36(2,56-51)12-9-13-41(8,55-35-32(50)30(48)29(47)24(54-35)19-52-34-31(49)28(46)23(18-42)53-34)20-10-15-39(6)27(20)21(43)16-25-38(5)14-11-26(45)37(3,4)33(38)22(44)17-40(25,39)7/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3

InChI Key

IGVQEXVUAXUZKS-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Hydroperoxide
Peroxol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alkyl hydroperoxide
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	1.42	ALOGPS
logP	0.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	248.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	200.99 m³·mol⁻¹	ChemAxon
Polarizability	87.11 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

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

73298973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol (NP0313571)

MOL for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

3D MOL for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

3D SDF for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

3D-SDF for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

PDB for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

3D PDB for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

SMILES for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

INCHI for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

Structure for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)

3D Structure for NP0313571 (2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-hydroperoxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-4-en-2-yl)oxy]oxane-3,4,5-triol)