NP-MRD: Showing NP-Card for myriaporone 2 (NP0032707)

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Record Information

Version

2.0

Created at

2021-06-19 23:26:23 UTC

Updated at

2021-06-30 00:02:03 UTC

NP-MRD ID

NP0032707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myriaporone 2

Provided By

JEOL Database JEOL Logo

Description

myriaporone 2 is found in Myriapora truncata. myriaporone 2 was first documented in 2007 (Cheng, J. -F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101263D          

 60 61  0  0  0  0            999 V2000
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   -1.8226   -0.4880   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
 23 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  3  0  0  0
 21 22  1  0  0  0  0
  6  8  1  0  0  0  0
 18 12  1  0  0  0  0
  3  5  1  0  0  0  0
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 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
 18 21  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  1  0  0  0  0
 23 55  1  1  0  0  0
  6  7  2  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
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   -4.8008   -1.7822    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 60  1  0
M  END


  Mrv1652306202101263D          

 60 61  0  0  0  0            999 V2000
   -2.0175   -0.7696   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.4880   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -0.8159   -1.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8593    4.5596   -2.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9348   -1.2233   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0661   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    0.1442    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.6569    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.8031   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -3.8407    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -4.5740    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -5.2815    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -4.3104    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -3.5888    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.4651   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.2916    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -2.6691    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.7642    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.9557    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.0384   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.7146    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.8988    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.8148    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.8450    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.2894   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -0.1130   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.4860   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.0623   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    3.8207   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    1.6368   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.2215   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    2.5769   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    6.4636   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    6.8284   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    6.0167   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 23 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  3  0  0  0
 21 22  1  0  0  0  0
  6  8  1  0  0  0  0
 18 12  1  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
 18 21  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  1  0  0  0  0
 23 55  1  1  0  0  0
  6  7  2  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 12 11  1  0  0  0  0
 10  2  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  2  0  0  0  0
 18 19  1  6  0  0  0
  3 31  1  6  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  4 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  1  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 22 54  1  0  0  0  0
 12 40  1  6  0  0  0
 13 41  1  1  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=C([H])[H])[C@@]12O[C@]([H])([C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[H])[C@](O1)(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O7/c1-7-9-12(3)19-20(6)18(25)16(11-26-14(5)22)21(27-19,28-20)13(4)17(24)10-15(23)8-2/h7,9,12,16-19,24-25H,4,8,10-11H2,1-3,5-6H3/b9-7-/t12-,16+,17+,18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
IPNZLSKRKQAZRE-RYYZNTDESA-N

> <FORMULA>
C21H32O7

> <MOLECULAR_WEIGHT>
396.48

> <EXACT_MASS>
396.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26478810533938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3R,4S,5S,6R)-5-hydroxy-1-[(3R)-3-hydroxy-5-oxohept-1-en-2-yl]-4-methyl-3-[(2S,3Z)-pent-3-en-2-yl]-2,7-dioxabicyclo[2.2.1]heptan-6-yl]methyl acetate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.0159497306666654

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.35992046375397

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.393494505821682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.103554415030959

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
102.81989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,4S,5S,6R)-5-hydroxy-1-[(3R)-3-hydroxy-5-oxohept-1-en-2-yl]-4-methyl-3-[(2S,3Z)-pent-3-en-2-yl]-2,7-dioxabicyclo[2.2.1]heptan-6-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -2.0175   -0.7696   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.4880   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -0.8159   -1.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2048    0.3562   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -1.9700   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -2.4774    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.7822    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -3.8567    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -4.2833    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.1538   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419   -0.6786   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.5571   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1914   -0.4968    0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9541   -1.7970    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.2797    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    0.7235    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.8784    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    0.6543   -1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8209    0.8433   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2561   -2.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.9176   -1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2710    3.1021   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.5998   -1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4122    2.5417   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.8657   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    4.7768   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    6.1057   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    4.5596   -2.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.5443   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.2233   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0661   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    0.1442    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.6569    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.8031   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -3.8407    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -4.5740    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -5.2815    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -4.3104    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -3.5888    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.4651   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.2916    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -2.6691    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.7642    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.9557    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.0384   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.7146    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.8988    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.8148    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.8450    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.2894   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -0.1130   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.4860   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.0623   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    3.8207   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    1.6368   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.2215   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    2.5769   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    6.4636   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    6.8284   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    6.0167   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 23 10  1  0
 10 11  1  0
  2  1  2  3
 21 22  1  0
  6  8  1  0
 18 12  1  0
  3  5  1  0
 12 13  1  0
 13 15  1  0
  8  9  1  0
 15 16  2  0
 18 21  1  0
 16 17  1  0
  2  3  1  0
 13 14  1  0
 21 23  1  0
 23 55  1  1
  6  7  2  0
 18 20  1  0
 10 20  1  0
 12 11  1  0
 10  2  1  6
 23 24  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 24 25  1  0
 26 28  2  0
 18 19  1  6
  3 31  1  6
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  1
 24 56  1  0
 24 57  1  0
 22 54  1  0
 12 40  1  6
 13 41  1  1
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.018  -0.770  -3.415  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.823  -0.488  -2.109  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.910  -0.816  -1.103  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.205   0.356  -0.346  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.555  -1.970  -0.163  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.789  -2.477   0.557  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.801  -1.782   0.665  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.676  -3.857   1.182  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.947  -4.283   1.893  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.551   0.154  -1.606  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.042  -0.679  -0.581  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.472  -0.557  -0.795  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.191  -0.497   0.568  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.954  -1.797   1.351  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.678  -0.280   0.431  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.724   0.938  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.954   1.878   1.768  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.537   0.654  -1.732  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.821   0.843  -2.513  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.466   0.256  -2.631  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.935   1.918  -1.074  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.271   3.102  -1.793  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.580   1.600  -1.079  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.412   2.542  -1.950  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.354   3.866  -1.379  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.153   4.777  -2.003  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.037   6.106  -1.322  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.859   4.560  -2.977  0.00  0.00           O+0
HETATM   29  H   UNK     0      -1.263  -0.544  -4.164  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.935  -1.223  -3.777  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.830  -1.066  -1.649  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.023   0.144   0.150  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.857  -1.657   0.620  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.124  -2.803  -0.729  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.844  -3.841   1.895  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.444  -4.574   0.388  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.826  -5.282   2.324  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.795  -4.310   1.200  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.198  -3.589   2.701  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.773  -1.465  -1.336  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.731   0.292   1.170  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.334  -2.669   0.807  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.455  -1.764   2.325  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.887  -1.956   1.538  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.209  -1.038  -0.147  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.484   0.715   0.733  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.512   1.899   2.709  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.149   2.815   1.236  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.891   1.845   2.014  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.611   1.289  -1.904  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.182  -0.113  -2.907  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.657   1.486  -3.385  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.310   2.062  -0.058  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.716   3.821  -1.437  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.940   1.637  -0.043  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.459   2.221  -1.975  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.029   2.577  -2.977  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.006   6.464  -1.381  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.687   6.828  -1.823  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.355   6.017  -0.280  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   10                                                  
CONECT    3    4    5    2   31                                             
CONECT    4    3   32                                                       
CONECT    5    3    6   33   34                                             
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    6    9   35   36                                             
CONECT    9    8   37   38   39                                             
CONECT   10   23   11   20    2                                             
CONECT   11   10   12                                                       
CONECT   12   18   13   11   40                                             
CONECT   13   12   15   14   41                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   16   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   47   48   49                                             
CONECT   18   12   21   20   19                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   10                                                       
CONECT   21   22   18   23   53                                             
CONECT   22   21   54                                                       
CONECT   23   10   21   55   24                                             
CONECT   24   23   25   56   57                                             
CONECT   25   26   24                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   58   59   60                                             
CONECT   28   26                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
   -2.0175   -0.7696   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.4880   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -0.8159   -1.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2048    0.3562   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -1.9700   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -2.4774    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.7822    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -3.8567    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -4.2833    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.1538   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419   -0.6786   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.5571   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1914   -0.4968    0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9541   -1.7970    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.2797    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    0.7235    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.8784    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    0.6543   -1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8209    0.8433   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2561   -2.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.9176   -1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2710    3.1021   -1.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.5998   -1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4122    2.5417   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    3.8657   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    4.7768   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    6.1057   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    4.5596   -2.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.5443   -4.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.2233   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0661   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    0.1442    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.6569    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.8031   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -3.8407    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -4.5740    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -5.2815    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -4.3104    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -3.5888    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.4651   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.2916    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -2.6691    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.7642    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.9557    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.0384   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.7146    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.8988    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    2.8148    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.8450    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.2894   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -0.1130   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.4860   -3.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.0623   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    3.8207   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    1.6368   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.2215   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    2.5769   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    6.4636   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    6.8284   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    6.0167   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 23 10  1  0
 10 11  1  0
  2  1  2  3
 21 22  1  0
  6  8  1  0
 18 12  1  0
  3  5  1  0
 12 13  1  0
 13 15  1  0
  8  9  1  0
 15 16  2  0
 18 21  1  0
 16 17  1  0
  2  3  1  0
 13 14  1  0
 21 23  1  0
 23 55  1  1
  6  7  2  0
 18 20  1  0
 10 20  1  0
 12 11  1  0
 10  2  1  6
 23 24  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 24 25  1  0
 26 28  2  0
 18 19  1  6
  3 31  1  6
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  1
 24 56  1  0
 24 57  1  0
 22 54  1  0
 12 40  1  6
 13 41  1  1
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₇

Average Mass

396.4800 Da

Monoisotopic Mass

396.21480 Da

IUPAC Name

[(1S,3R,4S,5S,6R)-5-hydroxy-1-[(3R)-3-hydroxy-5-oxohept-1-en-2-yl]-4-methyl-3-[(2S,3Z)-pent-3-en-2-yl]-2,7-dioxabicyclo[2.2.1]heptan-6-yl]methyl acetate

Traditional Name

[(1S,3R,4S,5S,6R)-5-hydroxy-1-[(3R)-3-hydroxy-5-oxohept-1-en-2-yl]-4-methyl-3-[(2S,3Z)-pent-3-en-2-yl]-2,7-dioxabicyclo[2.2.1]heptan-6-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=C([H])[H])[C@@]12O[C@]([H])([C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[H])[C@](O1)(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H32O7/c1-7-9-12(3)19-20(6)18(25)16(11-26-14(5)22)21(27-19,28-20)13(4)17(24)10-15(23)8-2/h7,9,12,16-19,24-25H,4,8,10-11H2,1-3,5-6H3/b9-7-/t12-,16+,17+,18-,19+,20-,21+/m0/s1

InChI Key

IPNZLSKRKQAZRE-RYYZNTDESA-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
Myriapora truncata	JEOL database	Cheng, J. -F., et al, J. Nat. Prod. 70, 332 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	2.02	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.82 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cheng, J. -F., et al. (2007). Cheng, J. -F., et al, J. Nat. Prod. 70, 332 (2007). J. Nat. Prod..

Showing NP-Card for myriaporone 2 (NP0032707)

MOL for NP0032707 (myriaporone 2)

3D MOL for NP0032707 (myriaporone 2)

3D SDF for NP0032707 (myriaporone 2)

3D-SDF for NP0032707 (myriaporone 2)

PDB for NP0032707 (myriaporone 2)

3D PDB for NP0032707 (myriaporone 2)

SMILES for NP0032707 (myriaporone 2)

INCHI for NP0032707 (myriaporone 2)

Structure for NP0032707 (myriaporone 2)

3D Structure for NP0032707 (myriaporone 2)