NP-MRD: Showing NP-Card for ilexhainanoside E (NP0038136)

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Record Information

Version

2.0

Created at

2021-06-20 20:54:25 UTC

Updated at

2021-06-30 00:10:45 UTC

NP-MRD ID

NP0038136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ilexhainanoside E

Provided By

JEOL Database JEOL Logo

Description

ilexhainanoside E is found in Ilex hainanensis Merr. ilexhainanoside E was first documented in 2009 (Chen, X.-Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122543D          

103108  0  0  0  0            999 V2000
   -1.6021    1.2923    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.3470    1.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.5252    2.7925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2567   -1.5032    3.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5597   -2.4931    1.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3904   -3.5002    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -4.4234    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.2162    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -4.1094    0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1399   -3.9227   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -4.7364   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -4.5586   -2.2420 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6674   -5.4831   -2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -4.3440    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6053   -5.1364   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -4.5339    1.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -4.0853    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -3.7720    1.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3612   -4.0936    3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -3.2954    2.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5589   -3.8578    1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1283   -2.7271    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1368   -3.2228   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3545    0.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4899   -3.4239    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -1.4448    0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7651   -1.7705    0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8698   -0.5509    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.3156   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.8050   -1.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6755    1.8767   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6743    3.0361   -0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0376    2.5019   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    3.7991   -1.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6898    5.1182   -2.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8475    6.0388   -1.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4651    7.2565   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3847    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    6.3835    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    5.2239   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    5.6203   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.6254    0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    4.0423    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2926    3.3122    1.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2464    2.2872    2.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9257    1.1966    1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1505    0.2351    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.7478    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.8627    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.0003    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.1193    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9644   -2.0536    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -0.9428    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.1464    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -5.7944   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -4.7096   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -3.5412   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -5.4952   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -3.2955   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -4.9689    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -5.6015    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -4.0495    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -2.6941    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -4.3729    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -4.1200    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -2.6547    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -4.5425    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.4753    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -3.4172   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -2.4793   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -4.1538   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.0511    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319   -1.5099    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -4.0552    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.8322   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -0.8320    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.5013   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.9872   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.3495   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.2691   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.4094   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    3.2390   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.6365   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    2.2281   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    3.1658   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    4.0192   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    4.9448   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    5.6306   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    6.3240   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    7.0300   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    6.0417    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    6.5477    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    7.3570    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    4.6347    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    4.3712    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    2.8227    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    4.0192    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    1.8247    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.8593    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    0.6926    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9455   -0.6712    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0  0  0  0
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  2  1  1  1  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -1.6021    1.2923    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.3470    1.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.5252    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.5032    3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.4931    1.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3904   -3.5002    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -4.4234    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6303   -4.1094    0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1399   -3.9227   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -4.7364   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6349    5.6203   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.6254    0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122543D          

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M  END
> <DATABASE_ID>
NP0038136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(18-38)12-14-36(30(45)47-28-27(42)26(41)25(40)21(17-37)46-28)15-13-33(3)19(20(36)16-31)6-7-22-32(2)10-9-24(39)35(5,29(43)44)23(32)8-11-34(22,33)4/h6,20-28,37-42H,7-18H2,1-5H3,(H,43,44)/t20-,21-,22+,23+,24-,25-,26+,27-,28+,31+,32+,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
OCMBRGFLKDYVJF-VLCZOXNJSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.54496099526745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.2376867823333315

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.194835739697858

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600747822889

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3614552826094775

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
169.54760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -1.6021    1.2923    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.3470    1.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.5252    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.5032    3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.4931    1.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3904   -3.5002    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -4.4234    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.2162    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -4.1094    0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1399   -3.9227   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -4.7364   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -4.5586   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0607   -4.0853    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1283   -2.7271    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1368   -3.2228   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47102  1  0
 47103  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 42 95  1  0
 25 75  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.602   1.292   1.876  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413   0.347   1.533  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.135  -0.525   2.793  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.257  -1.503   3.141  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.560  -2.493   1.998  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.390  -3.500   1.945  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.236  -4.423   2.739  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.511  -3.216   0.978  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.630  -4.109   0.849  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.140  -3.923  -0.479  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.280  -4.736  -0.766  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.664  -4.559  -2.242  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.667  -5.483  -2.647  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.441  -4.344   0.157  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.605  -5.136  -0.100  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.004  -4.534   1.607  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.061  -4.085   2.472  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.712  -3.772   1.908  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.361  -4.094   3.266  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.843  -3.295   2.385  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.559  -3.858   1.158  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.128  -2.727   0.262  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.137  -3.223  -1.200  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.576  -2.354   0.670  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.490  -3.424   0.466  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.255  -1.445   0.381  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.765  -1.771   0.628  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.870  -0.551   0.370  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.477  -0.316  -0.899  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.406   0.805  -1.359  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.676   1.877  -0.282  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.674   3.036  -0.740  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.038   2.502  -1.242  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.013   3.799  -1.932  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.690   5.118  -2.295  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.847   6.039  -1.088  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.465   7.256  -1.507  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.575   5.385   0.125  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.495   6.383   1.306  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.060   5.224  -0.185  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.635   5.620  -1.189  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.769   4.625   0.788  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.829   4.042   0.460  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.293   3.312   1.735  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.246   2.287   2.177  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.926   1.197   1.119  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.151   0.235   1.057  0.00  0.00           C+0
HETATM   48  H   UNK     0      -2.530   0.748   2.062  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.418   1.863   2.792  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.829   2.000   1.075  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.774  -1.119   2.673  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.040   0.121   3.661  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.964  -2.054   4.046  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.158  -0.943   3.416  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.283  -5.146   0.945  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.026  -5.794  -0.614  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.787  -4.710  -2.881  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.022  -3.541  -2.435  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.346  -5.495  -1.938  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.722  -3.296  -0.004  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.197  -4.969   0.665  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.879  -5.601   1.828  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.658  -4.050   3.365  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.910  -2.694   1.899  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.421  -4.373   3.298  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.609  -4.120   3.069  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.546  -2.655   2.933  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.350  -4.543   1.481  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.847  -4.475   0.594  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.122  -3.417  -1.564  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.589  -2.479  -1.866  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.705  -4.154  -1.304  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.633  -2.051   1.721  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.932  -1.510   0.069  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.385  -4.055   1.196  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.376  -0.832  -0.522  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.630  -0.832   1.208  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.503  -2.501  -0.152  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.800  -0.987  -1.694  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.335   0.350  -1.713  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.074   1.269  -2.227  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.278   2.409  -0.173  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.579   3.239  -1.839  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.929   1.637  -1.900  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.717   2.228  -0.436  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.995   3.166  -2.827  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.035   4.019  -1.689  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.656   4.945  -2.781  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.090   5.631  -3.059  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.837   6.324  -0.765  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.360   7.030  -1.835  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.057   6.042   2.181  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.457   6.548   1.616  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.921   7.357   1.035  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.692   4.635   0.459  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.801   4.371   0.690  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.260   2.823   1.604  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.416   4.019   2.561  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.580   1.825   3.114  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.348   2.859   2.427  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.032   0.693   0.617  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.467  -0.077   2.058  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.946  -0.671   0.480  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1   28    3   46                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5   27   20    6    4                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   18   10    8   55                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   56                                             
CONECT   12   13   11   57   58                                             
CONECT   13   12   59                                                       
CONECT   14   16   11   15   60                                             
CONECT   15   14   61                                                       
CONECT   16   18   14   17   62                                             
CONECT   17   16   63                                                       
CONECT   18    9   16   19   64                                             
CONECT   19   18   65                                                       
CONECT   20    5   21   66   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   21   26   24   23                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   73   74                                             
CONECT   25   24   75                                                       
CONECT   26   27   22   76   77                                             
CONECT   27    5   26   28   78                                             
CONECT   28    2   27   29                                                  
CONECT   29   28   30   79                                                  
CONECT   30   31   29   80   81                                             
CONECT   31   46   30   32   82                                             
CONECT   32   34   33   43   31                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   35   86   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   37   35   38   90                                             
CONECT   37   36   91                                                       
CONECT   38   40   39   36   43                                             
CONECT   39   38   92   93   94                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   95                                                       
CONECT   43   32   44   38   96                                             
CONECT   44   43   45   97   98                                             
CONECT   45   44   46   99  100                                             
CONECT   46   47   31    2   45                                             
CONECT   47   46  101  102  103                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -1.6021    1.2923    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.3470    1.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350   -0.5252    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.5032    3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.4931    1.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3904   -3.5002    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -4.4234    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.2162    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -4.1094    0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1399   -3.9227   -0.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -4.7364   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6635   -4.5586   -2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -5.4831   -2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -4.3440    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6053   -5.1364   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   -4.5339    1.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -4.0853    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -3.7720    1.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3612   -4.0936    3.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -3.2954    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -3.8578    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283   -2.7271    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1368   -3.2228   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3545    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4899   -3.4239    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -1.4448    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.7705    0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8698   -0.5509    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.3156   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.8050   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    1.8767   -0.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6743    3.0361   -0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0376    2.5019   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    3.7991   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    5.1182   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    6.0388   -1.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4651    7.2565   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3847    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    6.3835    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    5.2239   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    5.6203   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.6254    0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    4.0423    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2926    3.3122    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    2.2872    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.1966    1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1505    0.2351    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.7478    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.8627    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.0003    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.1193    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    0.1212    3.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -2.0536    4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -0.9428    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -5.1464    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -5.7944   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

(3S,4R,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Traditional Name

(3S,4R,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8a-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C36H56O11/c1-31(18-38)12-14-36(30(45)47-28-27(42)26(41)25(40)21(17-37)46-28)15-13-33(3)19(20(36)16-31)6-7-22-32(2)10-9-24(39)35(5,29(43)44)23(32)8-11-34(22,33)4/h6,20-28,37-42H,7-18H2,1-5H3,(H,43,44)/t20-,21-,22+,23+,24-,25-,26+,27-,28+,31+,32+,33+,34+,35+,36-/m0/s1

InChI Key

OCMBRGFLKDYVJF-VLCZOXNJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ilex hainanensis	JEOL database	Chen, X.-Q., et al, Magn. Reson. Chem. 47, 169 (2009).

Chemical Taxonomy

Classification

Not classified

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	2.78	ALOGPS
logP	2.24	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.55 m³·mol⁻¹	ChemAxon
Polarizability	71.54 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

Not Available

References

General References

Chen, X.-Q., et al. (2009). Chen, X.-Q., et al, Magn. Reson. Chem. 47, 169 (2009).. Mag. Reson. Chem..

Showing NP-Card for ilexhainanoside E (NP0038136)

MOL for NP0038136 (ilexhainanoside E)

3D MOL for NP0038136 (ilexhainanoside E)

3D SDF for NP0038136 (ilexhainanoside E)

3D-SDF for NP0038136 (ilexhainanoside E)

PDB for NP0038136 (ilexhainanoside E)

3D PDB for NP0038136 (ilexhainanoside E)

SMILES for NP0038136 (ilexhainanoside E)

INCHI for NP0038136 (ilexhainanoside E)

Structure for NP0038136 (ilexhainanoside E)

3D Structure for NP0038136 (ilexhainanoside E)