NP-MRD: Showing NP-Card for (-)-Eryloside F7 (NP0076528)

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Record Information

Version

2.0

Created at

2022-04-28 21:43:02 UTC

Updated at

2022-04-28 21:43:02 UTC

NP-MRD ID

NP0076528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Eryloside F7

Description

(2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Eryloside F7 is found in Erylus goffrilleri. Based on a literature review very few articles have been published on (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223432D          

 58 63  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8218    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    2.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    3.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5596    2.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9035    3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6232    4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8111    4.2408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2793    3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    5.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    4.6765    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 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
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  6  0  0  0
 21 27  1  6  0  0  0
 18 28  1  1  0  0  0
 12 29  1  6  0  0  0
 11 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 41 44  1  6  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
 46 55  1  1  0  0  0
 40 56  1  6  0  0  0
 39 57  1  6  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
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    6.6706   -0.3189    1.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5021    0.1856   -1.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2701   -0.9314   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    1.3766   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    0.1842   -1.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2534    1.3208   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849   -1.1507   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    0.2535   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.8495    1.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9767   -1.3810    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.8459    2.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -0.7231    1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6690   -2.0468    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -2.2771    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -3.1246    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.1742    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    0.4235    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7522   -0.1328   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3733   -0.9651   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3967   -0.4694   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8998    1.7424   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7907    1.9561    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9562   -0.1924    0.9163 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3288   -0.3888    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5187    1.2124   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841    1.0156    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3739    1.9206    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6056    3.0393    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1517    1.2969   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57130  1  0
 58131  1  0
 58132  1  0
M  END


  Mrv1652304282223432D          

 58 63  0  0  1  0            999 V2000
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    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3717    2.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9035    3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6232    4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8111    4.2408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2793    3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    5.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  4 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 22 25  1  0  0  0  0
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 18 28  1  1  0  0  0
 12 29  1  6  0  0  0
 11 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 42 43  1  1  0  0  0
 41 44  1  6  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
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 40 56  1  6  0  0  0
 39 57  1  6  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(O)=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-34(51)35(31(48)27(21-46)56-37)58-36-33(50)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53)/t22-,23-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,41-,42-,43-,44+/m1/s1

> <INCHI_KEY>
FWFBFASIWFTQFR-UOIZRQSGSA-N

> <FORMULA>
C44H74O14

> <MOLECULAR_WEIGHT>
827.062

> <EXACT_MASS>
826.507857063

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43472497619797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.1120860313333347

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.940027519854446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452885220347009

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
210.86730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.134   5.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.660   5.466   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.923   4.151   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.345   7.202   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.398   4.362   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.819   7.413   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.654  -0.084   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.039   0.119   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.978   5.291   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.494   5.019   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.963   7.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.447   7.916   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.455   6.739   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.924   9.365   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.917  10.542   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.956   8.822   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.017   3.571   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   33                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   30                                             
CONECT   12   11   13   15   29                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   27                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   18                                                            
CONECT   29   12                                                            
CONECT   30   11   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   57                                                  
CONECT   40   39   41   56                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   40                                                            
CONECT   57   39   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
(2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₄₄H₇₄O₁₄

Average Mass

827.0620 Da

Monoisotopic Mass

826.50786 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(O)=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-34(51)35(31(48)27(21-46)56-37)58-36-33(50)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53)/t22-,23-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,41-,42-,43-,44+/m1/s1

InChI Key

FWFBFASIWFTQFR-UOIZRQSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erylus goffrilleri	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.31	ALOGPS
logP	3.11	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.87 m³·mol⁻¹	ChemAxon
Polarizability	93.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162880121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Eryloside F7 (NP0076528)

MOL for NP0076528 ((-)-Eryloside F7)

3D MOL for NP0076528 ((-)-Eryloside F7)

3D SDF for NP0076528 ((-)-Eryloside F7)

3D-SDF for NP0076528 ((-)-Eryloside F7)

PDB for NP0076528 ((-)-Eryloside F7)

3D PDB for NP0076528 ((-)-Eryloside F7)

SMILES for NP0076528 ((-)-Eryloside F7)

INCHI for NP0076528 ((-)-Eryloside F7)

Structure for NP0076528 ((-)-Eryloside F7)

3D Structure for NP0076528 ((-)-Eryloside F7)