NP-MRD: Showing NP-Card for (2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate (NP0203706)

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Record Information

Version

2.0

Created at

2022-09-04 23:13:46 UTC

Updated at

2022-09-04 23:13:46 UTC

NP-MRD ID

NP0203706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate

Description

Norverrucosidinol acetate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Norverrucosidinol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201132D          

 33 35  0  0  1  0            999 V2000
   -4.7209   -5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -5.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -3.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9900   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -2.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1485   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3864    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    0.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3971    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    1.8310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4619    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.4185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2920   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -4.7509    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 23 31  1  0  0  0  0
 28 31  1  0  0  0  0
  8 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
   -5.0308    3.9878   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    2.6374   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    1.9065   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    2.4492    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.6307    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5994   -1.6210   -0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9429   -2.3878   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.8259   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -2.1952    0.6833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7158   -3.6137    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -4.4492    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -5.9139    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -3.9806    2.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -1.6583    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.1687    2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -0.7944    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -0.2061    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.4656    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.6917   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4005   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7459    2.4959   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.6890   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.5977   -1.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4134    0.8853   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    2.2662    0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8526    2.1066    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.4072    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    2.1421    0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6894    0.5696   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.0065   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3360    4.1135   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8677   -3.3752   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -1.7821    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.6550   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -2.0173    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -6.2259    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -6.3826    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -6.1330    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -2.9940    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.4043    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -2.6939    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.4835   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.0269    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.2180    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -1.5553    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.9236   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.0646   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    2.8003   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    3.3717   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    2.3328   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    0.0030   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.6130   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2951   -0.4738   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    0.8704   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 30 31  1  0
 32  3  1  0
 31 23  1  0
 31 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 10 38  1  0
 10 39  1  0
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 11 41  1  0
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 29 63  1  0
 31 64  1  1
M  END


  Mrv1652309052201132D          

 33 35  0  0  1  0            999 V2000
   -4.7209   -5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -5.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1485   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4341   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -3.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8630   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2546    0.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4619    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2920   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 23 31  1  0  0  0  0
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  8 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)OC(=C1C)[C@@](C)(O)[C@@H](OC(C)=O)C(\C)=C\C(\C)=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-13(12-23(6)22-25(8,33-22)16(4)32-23)10-14(2)20(30-17(5)26)24(7,28)21-15(3)18(29-9)11-19(27)31-21/h10-12,16,20,22,28H,1-9H3/b13-12+,14-10+/t16-,20+,22+,23+,24+,25-/m1/s1

> <INCHI_KEY>
TUTTYOWVZRAQPK-HKGCJKPWSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84970281343743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate

> <JCHEM_LOGP>
2.270677108666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.649361960941938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.826969078283997

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000002

> <JCHEM_REFRACTIVITY>
123.86219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.812 -11.178   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.479 -10.408   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.479  -8.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.812  -8.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.812  -6.558   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.146  -5.788   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.479  -5.788   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.145  -6.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.811  -5.788   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.581  -4.455   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.041  -7.122   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.478  -5.018   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.144  -5.788   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.810  -5.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.810  -3.478   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.523  -5.788   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.478  -3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.811  -2.708   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.144  -2.708   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.144  -1.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.478  -0.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.810  -0.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.810   1.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.721   0.981   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.342   0.981   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.968   2.387   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.475   2.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.824   3.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.729   4.664   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.490   4.188   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.490   2.648   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.145  -8.098   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.811  -8.868   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   23   28                                                  
CONECT   32    8    3   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
Norverrucosidinol acetic acid	Generator

Chemical Formula

C₂₅H₃₄O₈

Average Mass

462.5390 Da

Monoisotopic Mass

462.22537 Da

IUPAC Name

(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate

Traditional Name

(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(=C1C)[C@@](C)(O)[C@@H](OC(C)=O)C(\C)=C\C(\C)=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@@H]12

InChI Identifier

InChI=1S/C25H34O8/c1-13(12-23(6)22-25(8,33-22)16(4)32-23)10-14(2)20(30-17(5)26)24(7,28)21-15(3)18(29-9)11-19(27)31-21/h10-12,16,20,22,28H,1-9H3/b13-12+,14-10+/t16-,20+,22+,23+,24+,25-/m1/s1

InChI Key

TUTTYOWVZRAQPK-HKGCJKPWSA-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 pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Para-dioxane
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.27	ChemAxon
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.86 m³·mol⁻¹	ChemAxon
Polarizability	47.85 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

71048689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate (NP0203706)

MOL for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

3D MOL for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

3D SDF for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

3D-SDF for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

PDB for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

3D PDB for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

SMILES for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

INCHI for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

Structure for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)

3D Structure for NP0203706 ((2s,3s,4e,6e)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1s,2s,4r,5r)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate)