NP-MRD: Showing NP-Card for (1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate (NP0218619)

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Record Information

Version

2.0

Created at

2022-09-05 19:20:26 UTC

Updated at

2022-09-05 19:20:26 UTC

NP-MRD ID

NP0218619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate

Description

(1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). (1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate is found in Murraya exotica. Based on a literature review very few articles have been published on (1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221202D          

 42 46  0  0  1  0            999 V2000
   -7.3122    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    3.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    2.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1863    3.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    4.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    0.6620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3290   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    1.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8239    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.0525    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 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
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  2  0  0  0  0
 32 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 20 42  1  0  0  0  0
M  END


  Mrv1652309052221202D          

 42 46  0  0  1  0            999 V2000
   -7.3122    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    3.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    2.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1863    3.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    4.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    0.6620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3290   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    1.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8239    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    2.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.0525    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 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
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  2  0  0  0  0
 32 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C=CC(=O)OC2=C1C[C@H]1O[C@@]2(OC1(C)C)OC1=C([C@@H](OC(C)=O)C(=O)C(C)C)C(OC)=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30-,32-/m1/s1

> <INCHI_KEY>
LFCPZZTYFCUDCA-BBSASMMQSA-N

> <FORMULA>
C32H34O10

> <MOLECULAR_WEIGHT>
578.614

> <EXACT_MASS>
578.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.983775846619814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetate

> <JCHEM_LOGP>
5.7471524233333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935057278357634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.046530026888798

> <JCHEM_POLAR_SURFACE_AREA>
115.82000000000002

> <JCHEM_REFRACTIVITY>
153.36910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl 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     -13.649   5.939   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.118   5.778   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.492   4.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.397   3.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.770   1.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.239   1.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.334   2.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.960   4.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.055   5.456   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.681   6.863   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.776   8.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.402   9.516   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.244   7.948   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.523   5.295   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.897   3.888   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.618   6.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.298   8.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.112   6.861   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.802   2.643   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.176   1.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.081  -0.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.612   0.151   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.145   2.380   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.738   1.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.405   2.524   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.405   4.064   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.738   4.834   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.072   4.064   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.216   3.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.738   6.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.405   7.144   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.071   6.374   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.737   7.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.596   6.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.596   4.834   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.930   4.064   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.737   4.064   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.071   4.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.899   0.222   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.359   0.222   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.738  -1.309   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.406  -0.098   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20                                                       
CONECT   20   19   21   23   42                                             
CONECT   21   20   22                                                       
CONECT   22   21    6                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   26   32                                                  
CONECT   39   24   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   20                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(2R,5'r)-7-Methoxy-5'-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetic acid	Generator

Chemical Formula

C₃₂H₃₄O₁₀

Average Mass

578.6140 Da

Monoisotopic Mass

578.21520 Da

IUPAC Name

(1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetate

Traditional Name

(1R)-1-[(2R,5'R)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolane]-8-yl]-3-methyl-2-oxobutyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=CC(=O)OC2=C1C[C@H]1O[C@@]2(OC1(C)C)OC1=C([C@@H](OC(C)=O)C(=O)C(C)C)C(OC)=CC=C1C=C2

InChI Identifier

InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30-,32-/m1/s1

InChI Key

LFCPZZTYFCUDCA-BBSASMMQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Murraya exotica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Carboxylic acid orthoester
Alpha-acyloxy ketone
Pyranone
Ortho ester
Benzenoid
Pyran
Meta-dioxolane
Heteroaromatic compound
Carboxylic acid ester
Orthocarboxylic acid derivative
Ketone
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	5.75	ChemAxon
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	115.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.37 m³·mol⁻¹	ChemAxon
Polarizability	58.98 Å³	ChemAxon
Number of Rings	5	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

163026479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate (NP0218619)

MOL for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

3D MOL for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

3D SDF for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

3D-SDF for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

PDB for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

3D PDB for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

SMILES for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

INCHI for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

Structure for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)

3D Structure for NP0218619 ((1r)-1-[(2r,5'r)-7-methoxy-5'-[(7-methoxy-2-oxochromen-8-yl)methyl]-4',4'-dimethylspiro[chromene-2,2'-[1,3]dioxolan]-8-yl]-3-methyl-2-oxobutyl acetate)