NP-MRD: Showing NP-Card for polystanin E (NP0043489)

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Record Information

Version

1.0

Created at

2021-06-21 00:53:10 UTC

Updated at

2021-06-30 00:19:11 UTC

NP-MRD ID

NP0043489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polystanin E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2392316 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. polystanin E is found in Aphanamixis grandifolia. It was first documented in 2013 (Zhang, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2392316.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102533D          

 96100  0  0  0  0            999 V2000
    0.6489   -2.6302   -3.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -1.6954   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.8433   -4.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -1.9356   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.1217   -2.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6136   -1.7308   -3.8577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0232   -3.0610   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -4.1374   -3.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -2.8761   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -3.1162   -1.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7501   -2.7425   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -4.6317   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2947   -0.6446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0815   -2.1864    0.8977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7617   -1.5939    1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3349   -3.4740    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5393    0.8233    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.3481    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.2942    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    1.0740    2.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5759    1.9913    1.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600    2.5600    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8678    3.5248   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1347    4.0654   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    4.7981    0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9507    5.9171    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    5.3748   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    6.2002    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280    4.3406   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
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   -0.5188   -1.6954   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102533D          

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 21 66  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 35 82  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 36 83  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])O[C@]1(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-18(35)42-26-15-24-29(3,4)44-28(38)16-27(43-19(2)36)33(24,9)23-12-13-31(7)21(10-11-22(31)32(23,26)8)20-14-25(37)34(40,41-17-20)30(5,6)39/h11,20-21,23-27,37,39-40H,10,12-17H2,1-9H3/t20-,21+,23+,24+,25-,26-,27+,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
RXBPTSDQBCRGFU-ZMRUMRKBSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.78

> <EXACT_MASS>
620.356047874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.20276536567158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.5149456379999973

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.73627570042143

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.143985514526447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5470961660414577

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
159.85420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    0.6489   -2.6302   -3.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -1.6954   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.8433   -4.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -1.9356   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.1217   -2.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6136   -1.7308   -3.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -3.0610   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -4.1374   -3.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -2.8761   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -3.1162   -1.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7501   -2.7425   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -4.6317   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2947   -0.6446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0815   -2.1864    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.5939    1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6900   -2.4573    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -3.4740    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -4.2356    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -3.7441    2.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.1611    0.8370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5393    0.8233    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.3481    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.2942    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    1.0740    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.9913    1.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600    2.5600    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8678    3.5248   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    4.0654   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    4.7981    0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9507    5.9171    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    5.3748   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    6.2002    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280    4.3406   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    6.3022   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    3.9205    1.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9172    2.8650    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    3.2953    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.1251    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6854    0.1859   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1620    0.0199   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3012   -3.6630   -4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5025   -4.6816    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -3.5681    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -5.0360    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    1.8084    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.4718    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.9777    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5401    0.4044    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.6633    3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.8527    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    1.7318    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    3.0024   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    4.3404   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    6.6017    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    5.5794    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    6.7024    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.9950    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    3.7250   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    3.6821   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    4.8423   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    5.7604   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    4.5386    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    2.3741    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    2.5948    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    4.0779    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.5250   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.4076    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.7493   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.7262   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    2.5252   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.9469   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    1.8007   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8953   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5068    0.1965   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 57  1  6
  5 43  1  0
 43 44  1  6
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 38 40  1  0
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 38 22  1  0
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  2  1  1  0
  6  7  1  0
 16 17  1  0
  6  5  1  0
 17 19  2  0
 43 42  1  0
 17 18  1  0
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 29 28  1  0
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  7  8  2  0
 26 71  1  6
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 25 26  1  0
 29 31  1  0
 15 20  1  0
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 42 20  1  0
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  7  9  1  0
 29 30  1  1
  6 49  1  0
  6 50  1  0
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 14 59  1  0
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 11 52  1  0
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 12 54  1  0
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 12 56  1  0
 15 60  1  1
 21 64  1  0
 21 65  1  0
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  1 46  1  0
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 37 84  1  0
 37 85  1  0
 35 82  1  1
 27 72  1  0
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 32 75  1  0
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 33 79  1  0
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 34 81  1  0
 36 83  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.649  -2.630  -3.989  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.519  -1.695  -4.055  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.680  -0.843  -4.916  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.365  -1.936  -3.016  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.562  -1.122  -2.934  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.614  -1.731  -3.858  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.023  -3.061  -3.329  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.566  -4.137  -3.677  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.948  -2.876  -2.363  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.516  -3.116  -1.012  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.750  -2.743  -0.165  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.290  -4.632  -0.808  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.203  -2.295  -0.645  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.082  -2.186   0.898  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.762  -1.594   1.389  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.690  -2.457   0.937  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.335  -3.474   1.766  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.809  -4.236   1.171  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.866  -3.744   2.834  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.529  -0.161   0.837  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.539   0.823   1.477  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.138   0.348   1.252  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.408   0.294   2.479  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.674   1.074   2.562  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.576   1.991   1.322  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.960   2.560   0.903  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.868   3.525  -0.286  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.135   4.065  -0.655  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.789   4.798   0.394  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.951   5.917   0.732  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.120   5.375  -0.214  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.925   6.200   0.795  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.028   4.341  -0.888  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.710   6.302  -1.258  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.973   3.921   1.661  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.917   2.865   1.467  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.638   3.295   2.080  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.760   1.125   0.296  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.685   0.186  -0.505  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.145   1.963  -0.616  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.209   1.148  -1.373  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.626  -0.205  -0.723  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.927  -0.903  -1.389  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.162   0.020  -1.329  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.190  -2.481  -3.051  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.328  -2.422  -4.820  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.301  -3.663  -4.072  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.349  -0.132  -3.356  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.219  -1.890  -4.868  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.493  -1.088  -3.970  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.643  -3.254  -0.545  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.640  -3.022   0.888  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.976  -1.675  -0.217  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.194  -4.894   0.251  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.383  -4.978  -1.313  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.123  -5.208  -1.228  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.367  -2.937  -0.958  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.173  -3.191   1.327  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.912  -1.604   1.306  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.779  -1.561   2.487  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.502  -4.682   0.222  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.662  -3.568   1.025  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.107  -5.036   1.854  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.518   1.808   1.002  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.569   0.472   1.443  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.326   0.978   2.543  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.034  -0.184   3.343  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.540   0.404   2.532  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.705   1.663   3.483  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.951   2.853   1.611  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.623   1.732   0.622  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.510   3.002  -1.174  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.162   4.340  -0.088  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.192   6.602   0.076  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.327   5.579   1.601  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.765   6.702   0.300  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.315   6.995   1.237  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.474   3.725  -1.605  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.520   3.682  -0.169  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.813   4.842  -1.467  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.187   5.760  -1.884  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.337   4.539   2.489  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.988   2.374   2.304  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.818   2.595   2.903  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.969   4.078   2.459  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.146  -0.525  -1.133  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.328  -0.408   0.156  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.338   0.749  -1.179  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.663   2.726  -0.020  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.439   2.525  -1.351  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.803   0.947  -2.372  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.073   1.801  -1.523  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.823  -0.895  -1.003  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.973   0.992  -1.791  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.015  -0.398  -1.870  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.507   0.197  -0.313  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   43    4    6   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   13   11    9   12                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   54   55   56                                             
CONECT   13   57   10   43   14                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   20   16   60                                             
CONECT   16   17   15                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17   61   62   63                                             
CONECT   19   17                                                            
CONECT   20   22   21   15   42                                             
CONECT   21   20   64   65   66                                             
CONECT   22   20   38   23                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68   69                                             
CONECT   25   24   38   70   26                                             
CONECT   26   37   71   27   25                                             
CONECT   27   28   26   72   73                                             
CONECT   28   29   27                                                       
CONECT   29   35   28   31   30                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   33   34                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34   31   81                                                       
CONECT   35   37   29   36   82                                             
CONECT   36   35   83                                                       
CONECT   37   26   35   84   85                                             
CONECT   38   40   22   25   39                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   41   89   90                                             
CONECT   41   42   40   91   92                                             
CONECT   42   41   93   43   20                                             
CONECT   43    5   44   13   42                                             
CONECT   44   43   94   95   96                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
    0.6489   -2.6302   -3.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -1.6954   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.8433   -4.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -1.9356   -3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.1217   -2.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6136   -1.7308   -3.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -3.0610   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -4.1374   -3.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -2.8761   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -3.1162   -1.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7501   -2.7425   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -4.6317   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2947   -0.6446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0815   -2.1864    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.5939    1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6900   -2.4573    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -3.4740    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -4.2356    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -3.7441    2.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.1611    0.8370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5393    0.8233    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    0.3481    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.2942    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    1.0740    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.9913    1.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9600    2.5600    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8678    3.5248   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    4.0654   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    4.7981    0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9507    5.9171    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    5.3748   -0.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    6.2002    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280    4.3406   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    6.3022   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    3.9205    1.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9172    2.8650    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    3.2953    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.1251    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6854    0.1859   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.9630   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    1.1476   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.2053   -0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9271   -0.9028   -1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1620    0.0199   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -2.4805   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.4219   -4.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -3.6630   -4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -0.1323   -3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -1.8897   -4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -1.0880   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -3.2543   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -3.0216    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756   -1.6747   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937   -4.8940    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -4.9779   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226   -5.2079   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -2.9370   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -3.1911    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -1.6044    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.5614    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -4.6816    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -3.5681    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -5.0360    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    1.8084    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.4718    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.9777    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.1843    3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.4044    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.6633    3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.8527    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    1.7318    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    3.0024   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    4.3404   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    6.6017    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    5.5794    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647    6.7024    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.9950    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    3.7250   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    3.6821   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    4.8423   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    5.7604   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    4.5386    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    2.3741    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    2.5948    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    4.0779    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -0.5250   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.4076    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.7493   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.7262   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    2.5252   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.9469   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    1.8007   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.8953   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.9924   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -0.3979   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.1965   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 57  1  6
  5 43  1  0
 43 44  1  6
 13 10  1  0
 10 11  1  1
  9 10  1  0
 10 12  1  0
 42 41  1  0
 42 93  1  6
 20 22  1  0
 38 40  1  0
 20 21  1  1
 40 41  1  0
  5  4  1  0
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  6  7  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7800 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])O[C@]1(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H52O10/c1-18(35)42-26-15-24-29(3,4)44-28(38)16-27(43-19(2)36)33(24,9)23-12-13-31(7)21(10-11-22(31)32(23,26)8)20-14-25(37)34(40,41-17-20)30(5,6)39/h11,20-21,23-27,37,39-40H,10,12-17H2,1-9H3/t20-,21+,23+,24+,25-,26-,27+,31+,32+,33-,34+/m1/s1

InChI Key

RXBPTSDQBCRGFU-ZMRUMRKBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aphanamixis grandifolia	JEOL database	Zhang, Y., et al, J. Nat. Prod. 76, 1191 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tricarboxylic acid or derivatives
Caprolactone
Oxepane
Oxane
Tertiary alcohol
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen 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	3.79	ALOGPS
logP	2.51	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.85 m³·mol⁻¹	ChemAxon
Polarizability	67.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

30831767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2013). Zhang, Y., et al, J. Nat. Prod. 76, 1191 (2013). J. Nat. Prod..

Showing NP-Card for polystanin E (NP0043489)

MOL for NP0043489 (polystanin E)

3D MOL for NP0043489 (polystanin E)

3D SDF for NP0043489 (polystanin E)

3D-SDF for NP0043489 (polystanin E)

PDB for NP0043489 (polystanin E)

3D PDB for NP0043489 (polystanin E)

SMILES for NP0043489 (polystanin E)

INCHI for NP0043489 (polystanin E)

Structure for NP0043489 (polystanin E)

3D Structure for NP0043489 (polystanin E)