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Showing NP-Card for eryloside F1 (NP0032654)

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Record Information
Version2.0
Created at2021-06-19 23:24:02 UTC
Updated at2021-06-30 00:01:59 UTC
NP-MRD IDNP0032654
Secondary Accession NumbersNone
Natural Product Identification
Common Nameeryloside F1
Provided ByJEOL DatabaseJEOL Logo
DescriptionEryloside F1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. eryloside F1 is found in Erylus formosus. eryloside F1 was first documented in 2007 (Antonov, A. S., et al.). Based on a literature review very few articles have been published on Eryloside F1.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032654 (eryloside F1)


  Mrv1652306202101243D          

122127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0032654 (eryloside F1)

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -9.3219   -4.8972    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -4.9547    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -4.9661    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -3.6906    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -3.6551    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5085   -3.3624   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -2.6096    0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032654 (eryloside F1)


  Mrv1652306202101243D          

122127  0  0  0  0            999 V2000
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  -10.1936   -4.9044    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5112   -4.8335    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -5.8406    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515   -5.1178   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -3.6355    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -2.8038    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -4.6501   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -3.5857   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -2.3135   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -3.9772   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -1.6484    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3558   -2.0659    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -3.4185    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.1397    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.0827   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.7470   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.6682   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -2.0945   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -3.6915   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -4.2252   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -4.4899   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.4444   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.8932   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -2.0143   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.1855   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0715   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.5537   -4.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.0134   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    2.2608   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    3.5772   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.7136   -6.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    1.9066   -7.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    1.7412   -6.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3045    5.8799   -4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7617    8.8197   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O12/c1-21(2)22(3)9-10-23(4)24-14-18-42(38(49)50)26-11-12-29-39(5,6)30(15-16-40(29,7)25(26)13-17-41(24,42)8)53-37-35(31(45)27(44)20-51-37)54-36-34(48)33(47)32(46)28(19-43)52-36/h21,23-24,27-37,43-48H,3,9-20H2,1-2,4-8H3,(H,49,50)/t23-,24-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,40-,41-,42+/m1/s1

> <INCHI_KEY>
SXNHMSNSEXAENW-RUQGLPSMSA-N

> <FORMULA>
C42H68O12

> <MOLECULAR_WEIGHT>
764.994

> <EXACT_MASS>
764.47107763

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9801579436826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.331981537333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.115934970239486

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580083004664139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873343

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
198.6021000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032654 (eryloside F1)

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -9.3219   -4.8972    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -4.9547    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -4.9661    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -3.6906    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -3.6551    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5085   -3.3624   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -2.6096    0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1562   -2.9450    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -2.5294    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.6102    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1098   -0.1974    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    0.5545    0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2349    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.3451   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -1.0646   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -1.0826   -2.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -1.5407   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -2.3850   -0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0041   -3.7684   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.7562   -2.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5908   -2.0918   -2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.3129   -3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.7904   -3.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.3740   -2.8955 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4856    1.7749   -3.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    2.9664   -4.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2020    2.6357   -5.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.7429   -6.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.9836   -5.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8907    1.1126   -4.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    3.4296   -5.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0694    3.6140   -4.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    3.7986   -4.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3574    5.1998   -4.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    6.0656   -3.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3471    5.8566   -2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044    6.6968   -1.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3109    6.3183   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032654 (eryloside F1)

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      -9.322  -4.897   1.466  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.072  -4.955   1.962  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.886  -4.966   1.014  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.034  -3.691   1.073  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.903  -3.655   0.007  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.508  -3.362  -1.371  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.816  -2.610   0.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.156  -2.945   1.773  0.00  0.00           C+0
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HETATM   13  O   UNK     0      -1.572   0.235   2.055  0.00  0.00           O+0
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HETATM   30  O   UNK     0       6.891   1.113  -4.529  0.00  0.00           O+0
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HETATM   32  O   UNK     0       8.069   3.614  -4.630  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.696   3.799  -4.097  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.357   5.200  -4.223  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.319   6.066  -3.605  0.00  0.00           C+0
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HETATM   41  O   UNK     0       5.752   8.552  -1.104  0.00  0.00           O+0
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HETATM   80  H   UNK     0       2.525  -2.014  -3.439  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.453   1.186  -2.943  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.360  -0.072  -4.168  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.068   1.554  -4.705  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.795  -0.013  -4.508  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.757   2.261  -2.458  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.547   3.577  -3.965  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.860   0.714  -6.008  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.186   1.907  -7.271  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.348   1.741  -6.396  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.075   1.039  -3.987  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.661   4.108  -6.023  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.282   2.775  -4.170  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.086   3.615  -3.088  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.305   5.880  -4.045  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.297   6.472  -1.941  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.059   6.908   0.503  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.560   5.258   0.077  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.613   7.261   0.137  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.762   8.820  -1.310  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.517   9.424  -1.489  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.832   8.432  -3.734  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.146   9.899  -4.368  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.859   7.686  -3.563  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.335   7.045  -5.715  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.566   1.933  -0.171  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.589   0.536   0.205  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.116   1.714  -0.986  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.314  -1.132  -3.143  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.549  -0.314  -2.222  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.574  -1.542  -1.439  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.663   0.706  -0.759  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.674  -2.137  -0.345  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.008  -0.812   0.742  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.996  -2.310   1.245  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.837  -0.568   1.439  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.777  -5.510   3.896  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.752  -3.221   3.875  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.512  -3.021   3.851  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.723  -3.802   5.226  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.715  -6.154   4.958  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.843  -6.992   3.407  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.745  -5.609   3.587  0.00  0.00           H+0
CONECT    1    2   55   56                                                  
CONECT    2    3   52    1                                                  
CONECT    3    4    2   57   58                                             
CONECT    4    5    3   59   60                                             
CONECT    5    7    4    6   61                                             
CONECT    6    5   62   63   64                                             
CONECT    7    5    8   18   65                                             
CONECT    8    9    7   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10   14   18   11    9                                             
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   70                                                       
CONECT   14   51   15   10                                                  
CONECT   15   20   14   16                                                  
CONECT   16   15   17   71   72                                             
CONECT   17   18   16   73   74                                             
CONECT   18   17   10   19    7                                             
CONECT   19   18   75   76   77                                             
CONECT   20   22   49   15   21                                             
CONECT   21   20   78   79   80                                             
CONECT   22   23   20   81   82                                             
CONECT   23   24   22   83   84                                             
CONECT   24   23   46   25   85                                             
CONECT   25   24   26                                                       
CONECT   26   33   27   25   86                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   87   88                                             
CONECT   29   31   28   30   89                                             
CONECT   30   29   90                                                       
CONECT   31   33   29   32   91                                             
CONECT   32   31   92                                                       
CONECT   33   26   31   34   93                                             
CONECT   34   33   35                                                       
CONECT   35   36   44   34   94                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   95                                             
CONECT   38   37   39   96   97                                             
CONECT   39   38   98                                                       
CONECT   40   42   37   41   99                                             
CONECT   41   40  100                                                       
CONECT   42   40   43   44  101                                             
CONECT   43   42  102                                                       
CONECT   44   45   35   42  103                                             
CONECT   45   44  104                                                       
CONECT   46   24   49   47   48                                             
CONECT   47   46  105  106  107                                             
CONECT   48   46  108  109  110                                             
CONECT   49   46   20   50  111                                             
CONECT   50   49   51  112  113                                             
CONECT   51   50   14  114  115                                             
CONECT   52    2   53   54  116                                             
CONECT   53   52  117  118  119                                             
CONECT   54   52  120  121  122                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  254    0
END
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3D PDB for NP0032654 (eryloside F1)

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SMILES for NP0032654 (eryloside F1)
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]
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INCHI for NP0032654 (eryloside F1)
InChI=1S/C42H68O12/c1-21(2)22(3)9-10-23(4)24-14-18-42(38(49)50)26-11-12-29-39(5,6)30(15-16-40(29,7)25(26)13-17-41(24,42)8)53-37-35(31(45)27(44)20-51-37)54-36-34(48)33(47)32(46)28(19-43)52-36/h21,23-24,27-37,43-48H,3,9-20H2,1-2,4-8H3,(H,49,50)/t23-,24-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,40-,41-,42+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H68O12
Average Mass764.9940 Da
Monoisotopic Mass764.47108 Da
IUPAC Name(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
Traditional Name(2S,5S,7R,11S,14R,15R)-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]
InChI Identifier
InChI=1S/C42H68O12/c1-21(2)22(3)9-10-23(4)24-14-18-42(38(49)50)26-11-12-29-39(5,6)30(15-16-40(29,7)25(26)13-17-41(24,42)8)53-37-35(31(45)27(44)20-51-37)54-36-34(48)33(47)32(46)28(19-43)52-36/h21,23-24,27-37,43-48H,3,9-20H2,1-2,4-8H3,(H,49,50)/t23-,24-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,40-,41-,42+/m1/s1
InChI KeySXNHMSNSEXAENW-RUQGLPSMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Erylus formosusJEOL database
    • Antonov, A. S., et al, J. Nat. Prod. 70, 169 (2007)  
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroidal glycoside
    • 

  • Steroid acid
    • 

  • Steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.49ALOGPS
logP4.33ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity198.6 m³·mol⁻¹ChemAxon
Polarizability85.98 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17267152  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16109764  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Antonov, A. S., et al. (2007). Antonov, A. S., et al, J. Nat. Prod. 70, 169 (2007)  . J. Nat. Prod..