NP-MRD: Showing NP-Card for 5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0301296)

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Record Information

Version

2.0

Created at

2022-09-10 14:09:30 UTC

Updated at

2022-09-10 14:09:31 UTC

NP-MRD ID

NP0301296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

Description

2-[(4,5-Dihydroxy-2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,6-bis(hydroxymethyl)oxane-3,5-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol is found in Panax ginseng and Panax quinquefolius. Based on a literature review very few articles have been published on 2-[(4,5-dihydroxy-2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,6-bis(hydroxymethyl)oxane-3,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216092D          

 55 60  0  0  0  0            999 V2000
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822   -0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5746    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428    1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6383   -0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 13 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 10 55  1  0  0  0  0
 13 55  1  0  0  0  0
M  END

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
   10.9508    2.1480    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8411    0.6532    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689   -0.1394    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    0.0762    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.9267    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    0.9253   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -0.2678   -1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5712   -1.2727   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    0.1266   -2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.9561   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9987   -1.5326    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -1.9013    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -1.4785   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2844   -2.6307   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.2310   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8450   -2.3040    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -2.2424   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.8294   -0.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5774   -0.6219    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.6663   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -0.8059    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.7168   -0.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9474    0.6858   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    1.3612   -1.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2785    2.4653   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    2.9482   -1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7116    4.3671   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    5.2431   -1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    2.0937   -2.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7369    1.9817   -1.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.7359   -2.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7370   -0.2666   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9195   -1.0974   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6257   -1.4605    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7187   -1.1887    2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9474   -2.0415    3.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9548    1.1397    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402    2.0512    2.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169   -0.7026    1.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8183   -1.8976    2.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    1.5591   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    1.5429    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.1676    0.4783 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5335   -0.7706   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -2.1111   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1292    0.2175   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -1.8906   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46114  1  0
M  END


  Mrv1652309102216092D          

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M  END
> <DATABASE_ID>
NP0301296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(CO)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-21(2)9-8-14-42(7,51)24-12-15-41(6)23-10-11-29-39(3,4)30(13-16-40(29,5)25(23)17-26(46)31(24)41)54-38-36(35(50)34(49)28(20-45)53-38)55-37-33(48)22(18-43)32(47)27(19-44)52-37/h9,22-38,43-51H,8,10-20H2,1-7H3

> <INCHI_KEY>
VXIVCXOKABMNOW-UHFFFAOYSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.025

> <EXACT_MASS>
784.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.85469614930958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_LOGP>
1.6842381683333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06150730739984

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.500015009513277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838475780647813

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
202.47460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.423   2.181   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.947   3.629   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.932   1.274   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.455   2.723   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.441   0.368   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.433  -0.809   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.949  -0.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.473   0.910   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.480   2.088   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.942  -1.715   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.458  -1.444   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.419  -3.164   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.888  -5.789   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.903  -3.435   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   55                                             
CONECT   14   13                                                            
CONECT   15   13   16   51                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   35   46                                                  
CONECT   46   45                                                            
CONECT   47   22   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   18   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   15   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   10   13                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂O₁₃

Average Mass

785.0250 Da

Monoisotopic Mass

784.49729 Da

IUPAC Name

5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(CO)C1O

InChI Identifier

InChI=1S/C42H72O13/c1-21(2)9-8-14-42(7,51)24-12-15-41(6)23-10-11-29-39(3,4)30(13-16-40(29,5)25(23)17-26(46)31(24)41)54-38-36(35(50)34(49)28(20-45)53-38)55-37-33(48)22(18-43)32(47)27(19-44)52-37/h9,22-38,43-51H,8,10-20H2,1-7H3

InChI Key

VXIVCXOKABMNOW-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
Panax quinquefolius	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
Steroidal glycoside
20-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
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	1.68	ChemAxon
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.47 m³·mol⁻¹	ChemAxon
Polarizability	88.85 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

26503498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0301296)

MOL for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D MOL for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D SDF for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D-SDF for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

PDB for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D PDB for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

SMILES for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

INCHI for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

Structure for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D Structure for NP0301296 (5-{[3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-6-{[11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)