NP-MRD: Showing NP-Card for 1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate (NP0322518)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 01:19:57 UTC

Updated at

2022-09-12 01:19:57 UTC

NP-MRD ID

NP0322518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate

Description

Paeciloxocin B belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Paeciloxocin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203192D          

 30 32  0  0  0  0            999 V2000
    0.0402   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -4.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -3.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -5.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -5.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -7.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -7.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -7.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -6.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -6.8514    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.1802    1.7106   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.2255   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -0.0940   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -0.8828   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -0.4041   -0.4102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6208   -1.5168   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -1.1599   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532   -2.4407   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.0800    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.7739    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    1.9791   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    3.0988    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    2.0876   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -2.2050    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -2.7272    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -1.9092    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.5826    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.4879   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.5815    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.8682    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    2.8056    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    2.2906    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    1.3735    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302    1.7789    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    0.0664    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425   -0.3239   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.7514   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -2.5734    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -2.7455    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -3.7428    1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    1.8641   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.0638   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.7201   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.1561   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -1.9864    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -2.3122   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -0.8944   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -3.3091   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -2.6505   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552   -2.3028    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -0.4626    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    0.8021   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.1429    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    3.8629    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    2.7553    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    3.5846    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.9384    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.7529    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    2.7036    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    3.3128    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    0.8716    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695    2.2805   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    2.4382    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -0.6428    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.9111   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -2.0719   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 17  3  1  0
 26 19  1  0
 29 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 14 47  1  0
 15 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END


  Mrv1652309122203192D          

 30 32  0  0  0  0            999 V2000
    0.0402   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -4.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -3.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -5.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -5.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -7.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -7.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -7.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -6.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -6.8514    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC2=C1OC1=C(O)C=C(C)C=C1COC2=O)C(CC(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3

> <INCHI_KEY>
ZWMPRHFPFSCMAO-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.454

> <EXACT_MASS>
414.167853177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3559862032329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3(8),4,6,13,15-hexaen-5-yl}-3-methylbutyl acetate

> <JCHEM_LOGP>
4.424882890333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.228807541713369

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.370895406375135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.786088822973569

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
110.42379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3(8),4,6,13,15-hexaen-5-yl}-3-methylbutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.075  -8.791   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.259  -8.021   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.592  -8.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.926  -8.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.926  -6.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.260  -5.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.260  -4.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.593  -3.401   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.926  -3.401   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.592  -5.711   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.592  -4.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.219  -2.764   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.259  -3.401   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.260  -8.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.260 -10.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.926 -11.101   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.592 -10.331   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.105 -10.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.335 -12.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.153 -11.664   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.551 -10.177   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.242 -12.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.843 -14.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.932 -15.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.356 -14.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.733 -13.551   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.067 -14.321   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.555 -13.922   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.325 -12.588   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.851 -12.789   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₇

Average Mass

414.4540 Da

Monoisotopic Mass

414.16785 Da

IUPAC Name

1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3(8),4,6,13,15-hexaen-5-yl}-3-methylbutyl acetate

Traditional Name

1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3(8),4,6,13,15-hexaen-5-yl}-3-methylbutyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1OC1=C(O)C=C(C)C=C1COC2=O)C(CC(C)C)OC(C)=O

InChI Identifier

InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3

InChI Key

ZWMPRHFPFSCMAO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.42	ChemAxon
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.42 m³·mol⁻¹	ChemAxon
Polarizability	43.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

27026151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate (NP0322518)

MOL for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

3D MOL for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

3D SDF for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

3D-SDF for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

PDB for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

3D PDB for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

SMILES for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

INCHI for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

Structure for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)

3D Structure for NP0322518 (1-{16-hydroxy-4-methoxy-14-methyl-9-oxo-2,10-dioxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3(8),4,6,12,14-hexaen-5-yl}-3-methylbutyl acetate)