NP-MRD: Showing NP-Card for 3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (NP0302679)

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Record Information

Version

2.0

Created at

2022-09-10 16:25:11 UTC

Updated at

2022-09-10 16:25:11 UTC

NP-MRD ID

NP0302679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

Description

3,8-Dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is found in Mycale adhaerens. 3,8-Dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502332D          

 42 43  0  0  0  0            999 V2000
   -1.1011   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 40 41  1  4  0  0  0
 12 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201502332D          

 42 43  0  0  0  0            999 V2000
   -1.1011   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2921   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567   -1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -2.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    1.8767    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 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
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 12 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)C(=O)C(C)C(O)C(C)=CC(C)C(=O)CCC(C)C(=O)C(COC(=O)C1O)C(O)C1(C)OC1C(C)C=CC

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3

> <INCHI_KEY>
YTOSLGBJMGPGPA-UHFFFAOYSA-N

> <FORMULA>
C32H50O10

> <MOLECULAR_WEIGHT>
594.742

> <EXACT_MASS>
594.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34536037793721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.6538551896666656

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.146230692238973

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701010677831432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150480764186364

> <JCHEM_POLAR_SURFACE_AREA>
159.96

> <JCHEM_REFRACTIVITY>
157.53560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.055  -1.973   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.608  -2.500   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.572  -1.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.876  -0.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.412  -1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.143   0.534   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.590   1.060   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.037   1.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.231   3.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.484   0.997   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.216   2.513   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.664   1.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.111   1.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.290   2.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.023   3.966   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.737   1.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.917   2.913   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.005   0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452  -0.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.719  -1.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.167  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.540  -2.627   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.807  -4.143   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.093  -2.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.913  -3.090   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.466  -2.563   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.286  -3.553   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.553  -5.070   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.839  -3.026   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.341  -4.016   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.360  -3.617   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.221  -4.893   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.180  -4.606   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -3.617   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.950  -5.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.410  -5.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.077  -6.710   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.743  -5.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.077  -8.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.743  -9.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.743 -10.560   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.396   3.503   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   33   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   12                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₀

Average Mass

594.7420 Da

Monoisotopic Mass

594.34040 Da

IUPAC Name

3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

Traditional Name

3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

CAS Registry Number

Not Available

SMILES

COC1C(C)C(=O)C(C)C(O)C(C)=CC(C)C(=O)CCC(C)C(=O)C(COC(=O)C1O)C(O)C1(C)OC1C(C)C=CC

InChI Identifier

InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3

InChI Key

YTOSLGBJMGPGPA-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
Mycale adhaerens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.48	ALOGPS
logP	3.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.54 m³·mol⁻¹	ChemAxon
Polarizability	63.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73224190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (NP0302679)

MOL for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

3D MOL for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

3D SDF for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

3D-SDF for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

PDB for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

3D PDB for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

SMILES for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

INCHI for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

Structure for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)

3D Structure for NP0302679 (3,8-dihydroxy-17-{hydroxy[2-methyl-3-(pent-3-en-2-yl)oxiran-2-yl]methyl}-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone)