NP-MRD: Showing NP-Card for (2R,3R)-Aromadendrin 7-methyl ether 3-acetate (NP0056008)

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Record Information

Version

2.0

Created at

2022-04-28 01:54:34 UTC

Updated at

2022-04-28 01:54:34 UTC

NP-MRD ID

NP0056008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3R)-Aromadendrin 7-methyl ether 3-acetate

Description

(2R)-2,3-Dihydro-2alpha-(4-hydroxyphenyl)-3alpha-acetoxy-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. (2R,3R)-Aromadendrin 7-methyl ether 3-acetate is found in Aframomum pruinosum, Dittrichia graveolens and Eremophila glutinosa. Based on a literature review very few articles have been published on (2R)-2,3-Dihydro-2alpha-(4-hydroxyphenyl)-3alpha-acetoxy-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203542D          

 25 27  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   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
    0.0000   -0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  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
    2.8579   -1.6500    0.0000 O   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.2490    0.3508   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2727   -1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.2315   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.3999   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    1.8454    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    3.0316    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    1.1239    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.0439   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -0.5045   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -0.7721   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.6805    0.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6793   -1.5562    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.7361   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -3.6206   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -3.3593   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -4.2595   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040   -2.2151    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -1.3175    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    0.7722    0.9850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6486    1.3687   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    2.0932    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    2.7105   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    2.2308    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.5378    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    2.5390    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.3287   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -0.2941   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107    0.4901   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    1.9507   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    3.5971    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -1.4305   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.0770    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -2.9646   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -4.5399   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -4.1176   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -2.0148    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -0.4648    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.9162    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    2.1703   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.8041   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    3.7492   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  7 24  1  0
 24 25  2  0
 24 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 11  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  4  3  1  0
 18 12  1  0
 10  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 31  1  0
  6 30  1  0
  4 29  1  0
 19 38  1  1
 22 39  1  0
 22 40  1  0
 22 41  1  0
 11 32  1  1
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
M  END


  Mrv1652304282203542D          

 25 27  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   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
    0.0000   -0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  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
    2.8579   -1.6500    0.0000 O   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)[C@@H](OC(C)=O)[C@H](O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18-/m1/s1

> <INCHI_KEY>
MXFVIYRBYOWKKJ-QZTJIDSGSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.735950567471974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.706969056

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.519456760830268

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.510561189728907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6084082187192505

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
86.26180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   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  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+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  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2,3-Dihydro-2a-(4-hydroxyphenyl)-3a-acetoxy-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one	Generator
(2R)-2,3-Dihydro-2α-(4-hydroxyphenyl)-3α-acetoxy-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

(2R,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate

Traditional Name

(2R,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(=O)[C@@H](OC(C)=O)[C@H](O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18-/m1/s1

InChI Key

MXFVIYRBYOWKKJ-QZTJIDSGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aframomum pruinosum	Plant	KNApSAcK
Dittrichia graveolens	LOTUS Database	35616633
Eremophila glutinosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Anisole
Alpha-acyloxy ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	2.8	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.26 m³·mol⁻¹	ChemAxon
Polarizability	33.74 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15139425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2R,3R)-Aromadendrin 7-methyl ether 3-acetate (NP0056008)

MOL for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

3D MOL for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

3D SDF for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

3D-SDF for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

PDB for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

3D PDB for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

SMILES for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

INCHI for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

Structure for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)

3D Structure for NP0056008 ((2R,3R)-Aromadendrin 7-methyl ether 3-acetate)