NP-MRD: Showing NP-Card for (2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate (NP0264666)

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Record Information

Version

2.0

Created at

2022-09-08 08:16:41 UTC

Updated at

2022-09-08 08:16:41 UTC

NP-MRD ID

NP0264666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

Description

(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. (2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate is found in Vepris nobilis. Based on a literature review very few articles have been published on (2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210162D          

 28 30  0  0  1  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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   -2.0625    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.1447    4.3626    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.0102    0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.0578    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    2.4217    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.5303    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.9363    0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.0814    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    1.2214    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    0.0657    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.9029    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2473    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -0.6730    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -2.0049   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -2.4426   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.2105    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.1821    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.7276    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    0.3187    0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -1.0243   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.3012   -0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4739   -0.9043    0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -1.7532    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -1.2140    3.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -2.9472    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.5022   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.8249   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    0.9671   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.8016   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    4.6923    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    4.3912    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    5.0432    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    3.4609    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -0.0450    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -1.9548    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.6129   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -2.5762   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -3.3970   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.2258   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -1.7003    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -1.2926   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -2.3595   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -2.0390    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -0.4723    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.6973    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -1.4259   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -1.3787   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    0.1488   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    1.0491    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.4070   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    1.5288   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.7298   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 17 16  1  0
 16 15  2  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  5 15  1  0
  7 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  6
 23 42  1  0
 23 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 16 38  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 10 34  1  0
  9 33  1  0
  4 32  1  0
M  END


  Mrv1652309082210162D          

 28 30  0  0  1  0            999 V2000
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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   -2.0625    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC[C@@H](OC(C)=O)C(C)(C)O)C=C2C(OC)=C3C=COC3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c1-11(22)28-17(20(2,3)23)10-27-16-8-13-14(9-15(16)24-4)21-19-12(6-7-26-19)18(13)25-5/h6-9,17,23H,10H2,1-5H3/t17-/m1/s1

> <INCHI_KEY>
WYLOAWDEIFNIAN-QGZVFWFLSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.404

> <EXACT_MASS>
389.147452085

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31583865434484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

> <JCHEM_LOGP>
2.002312279333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227497209915658

> <JCHEM_PKA_STRONGEST_BASIC>
3.2622290936695477

> <JCHEM_POLAR_SURFACE_AREA>
100.25000000000001

> <JCHEM_REFRACTIVITY>
98.62590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.465  -6.636   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.370  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.465  -4.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.566  -3.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.106  -0.976   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetic acid	Generator

Chemical Formula

C₂₀H₂₃NO₇

Average Mass

389.4040 Da

Monoisotopic Mass

389.14745 Da

IUPAC Name

(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

Traditional Name

(2R)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC[C@@H](OC(C)=O)C(C)(C)O)C=C2C(OC)=C3C=COC3=NC2=C1

InChI Identifier

InChI=1S/C20H23NO7/c1-11(22)28-17(20(2,3)23)10-27-16-8-13-14(9-15(16)24-4)21-19-12(6-7-26-19)18(13)25-5/h6-9,17,23H,10H2,1-5H3/t17-/m1/s1

InChI Key

WYLOAWDEIFNIAN-QGZVFWFLSA-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
Vepris nobilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Furanoquinolines

Direct Parent

Furanoquinolines

Alternative Parents

Substituents

Furanoquinoline
Furopyridine
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	2	ChemAxon
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.63 m³·mol⁻¹	ChemAxon
Polarizability	40.32 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

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

38346088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate (NP0264666)

MOL for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

3D MOL for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

3D SDF for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

3D-SDF for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

PDB for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

3D PDB for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

SMILES for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

INCHI for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

Structure for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)

3D Structure for NP0264666 ((2r)-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate)