NP-MRD: Showing NP-Card for 1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone (NP0301597)

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Record Information

Version

2.0

Created at

2022-09-10 14:40:06 UTC

Updated at

2022-09-10 14:40:06 UTC

NP-MRD ID

NP0301597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone

Description

Leptin H belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone is found in Melicope pteleifolia. 1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone was first documented in 2015 (PMID: 25860907). Based on a literature review a small amount of articles have been published on Leptin H (PMID: 26258753).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216402D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.7083    3.1200    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.7694    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    1.4013    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    1.0026   -0.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    0.3234   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -0.9234    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.6192    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -2.8645    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -4.0440    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.0651    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -1.7967    0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -1.5922    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.1949   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.7051   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.9988   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -0.0168   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    0.8839   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    2.0973   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.3265   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.3912    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.2441   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.3507    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.4741   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    0.0214   -1.1020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5321    0.6067   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    3.2075    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.3557    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0857    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    3.3021    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.1173   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.8739   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -4.6290    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -3.7735   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -4.6574    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -2.3044    2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -0.5625    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -1.7153    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    1.9476   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    2.3016   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    2.8553   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    3.1808   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    2.7053   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.4641   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -2.4272    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.8153    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.9380   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -3.3636   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -2.3700   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6262   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2502   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.9667   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 24  1  0
 24 25  1  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 21 20  1  0
 20  6  1  0
  6  5  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 17 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  7  2  0
  7  8  1  0
  8  9  1  0
  5  4  1  0
  7  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  6
 24 50  1  6
 25 51  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
M  END


  Mrv1652309102216402D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1C(O)C(C)(C)OC2=C1C(OC)=C(C(C)=O)C(OC)=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O7/c1-8-24-15-11-12(21-5)10(9(2)19)13(22-6)16(23-7)14(11)25-18(3,4)17(15)20/h15,17,20H,8H2,1-7H3

> <INCHI_KEY>
AMERCRIYENEJRO-UHFFFAOYSA-N

> <FORMULA>
C18H26O7

> <MOLECULAR_WEIGHT>
354.399

> <EXACT_MASS>
354.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.995426307684085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one

> <JCHEM_LOGP>
1.0878518406666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175587467870297

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.856442335201095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7354601754907995

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
91.35000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.860   0.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₇

Average Mass

354.3990 Da

Monoisotopic Mass

354.16785 Da

IUPAC Name

1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one

Traditional Name

1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone

CAS Registry Number

Not Available

SMILES

CCOC1C(O)C(C)(C)OC2=C1C(OC)=C(C(C)=O)C(OC)=C2OC

InChI Identifier

InChI=1S/C18H26O7/c1-8-24-15-11-12(21-5)10(9(2)19)13(22-6)16(23-7)14(11)25-18(3,4)17(15)20/h15,17,20H,8H2,1-7H3

InChI Key

AMERCRIYENEJRO-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
Evodia lepta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Secondary alcohol
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	1.09	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.35 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00049202

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

15383043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seleit I, Bakry OA, Samaka RM, Tawfik AS: Immunohistochemical Evaluation of Leptin Expression in Wound Healing: A Clue to Exuberant Scar Formation. Appl Immunohistochem Mol Morphol. 2016 Apr;24(4):296-306. doi: 10.1097/PAI.0000000000000187. [PubMed:26258753 ]
Seleit I, Bakry OA, Samaka RM, Samy M: Immunohistochemical Evaluation of Leptin Role in Skin Tags. Ultrastruct Pathol. 2015;39(4):235-44. doi: 10.3109/01913123.2015.1006744. Epub 2015 Apr 10. [PubMed:25860907 ]
LOTUS database [Link]

Showing NP-Card for 1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone (NP0301597)

MOL for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

3D MOL for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

3D SDF for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

3D-SDF for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

PDB for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

3D PDB for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

SMILES for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

INCHI for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

Structure for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)

3D Structure for NP0301597 (1-(4-ethoxy-3-hydroxy-5,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)ethanone)