NP-MRD: Showing NP-Card for [6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate (NP0246218)

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Record Information

Version

2.0

Created at

2022-09-07 07:36:23 UTC

Updated at

2022-09-07 07:36:23 UTC

NP-MRD ID

NP0246218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate

Description

[6,7-Dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-18-yl]methyl 3-methylbutanoate belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. [6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate is found in Maprounea africana. [6,7-Dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-18-yl]methyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515052D          

 53 59  0  0  0  0            999 V2000
    1.5438    6.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    3.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7974   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3346   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748   -3.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1645   -2.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9341   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -3.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -3.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -4.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1443   -0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -2.3727    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 53  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    7.4698   -1.6842    3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.1011    2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1204    1.6094    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.7921    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.2467   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8985    1.5680   -2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6061    2.8836   -2.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6471    3.8118   -3.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4023    5.1825   -2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    6.3628   -2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2733    4.2375    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    3.7605   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8696    4.3823    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    4.1961   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    5.3019   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5339    2.3199   -0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0788   -6.3912   -3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.4636   -1.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0262    6.7814   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46100  1  0
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 47103  1  0
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 50105  1  0
 50106  1  0
 50107  1  0
 51108  1  0
 51109  1  0
M  END


  Mrv1533004231515052D          

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    3.3346   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0102   -2.3727    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
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  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CC=CC12OC3C4C5OC5(CO)C(O)C5(O)C(C=C(C)C5=O)C4(O1)C(COC(=O)CC(C)C)C(OC(=O)CC(C)C)C3(O2)C1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3

> <INCHI_KEY>
XVYNJBXBKDCQQP-UHFFFAOYSA-N

> <FORMULA>
C40H56O13

> <MOLECULAR_WEIGHT>
744.875

> <EXACT_MASS>
744.372091863

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
80.82049411094955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.719097153666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327871501287415

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.646227725337878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149712982475293

> <JCHEM_POLAR_SURFACE_AREA>
183.10999999999999

> <JCHEM_REFRACTIVITY>
190.12890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.882  11.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.003  10.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.649   8.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.770   7.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.416   6.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.537   5.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.151   3.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.551   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.602   0.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.311  -1.274   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.642  -3.072   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.869  -3.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.419  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.343  -0.692   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.440   0.388   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.956   0.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.204   2.086   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.765   2.608   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.549   1.425   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.746   3.228   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.182   0.715   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.483   2.520   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.884  -0.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.355  -0.979   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.708   0.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.142   1.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.837   1.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.295   2.307   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.880  -1.971   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.614  -0.472   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.225  -4.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.744  -4.861   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.326  -4.645   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.770  -5.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.593  -6.971   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.058  -4.467   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.374  -5.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.810  -4.746   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.593  -6.941   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.801  -4.509   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.033  -6.305   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.592  -7.843   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.121  -8.294   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.769  -9.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.611 -10.585   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.114 -10.962   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.847 -11.987   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.629  -3.136   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.003  -1.683   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.144  -3.541   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.399  -3.217   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.284  -5.074   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.886  -4.429   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30   49                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17   19                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27                                                            
CONECT   29   23   13   30   31                                             
CONECT   30   29   10                                                       
CONECT   31   29   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   31   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40   12   49   50                                             
CONECT   49   48   10                                                       
CONECT   50   48   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   50                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
[6,7-Dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0,.0,.0,.0,]nonadec-3-en-18-yl]methyl 3-methylbutanoic acid	Generator
[6,7-Dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₀H₅₆O₁₃

Average Mass

744.8750 Da

Monoisotopic Mass

744.37209 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=CC12OC3C4C5OC5(CO)C(O)C5(O)C(C=C(C)C5=O)C4(O1)C(COC(=O)CC(C)C)C(OC(=O)CC(C)C)C3(O2)C1(C)CO1

InChI Identifier

InChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3

InChI Key

XVYNJBXBKDCQQP-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Maprounea africana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

1,3-dioxepane
Carboxylic acid orthoester
Ortho ester
Fatty acid ester
Meta-dioxane
Fatty acyl
Dicarboxylic acid or derivatives
Meta-dioxolane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Oxirane
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
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	3.65	ALOGPS
logP	4.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	183.11 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	190.13 m³·mol⁻¹	ChemAxon
Polarizability	80.82 Å³	ChemAxon
Number of Rings	7	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

74030552

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate (NP0246218)

MOL for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

3D MOL for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

3D SDF for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

3D-SDF for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

PDB for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

3D PDB for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

SMILES for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

INCHI for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

Structure for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)

3D Structure for NP0246218 ([6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-[(3-methylbutanoyl)oxy]-16-(2-methyloxiran-2-yl)-14-(nona-1,3-dien-1-yl)-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-18-yl]methyl 3-methylbutanoate)