NP-MRD: Showing NP-Card for Melosatin A (NP0050884)

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Record Information

Version

2.0

Created at

2022-04-27 22:20:51 UTC

Updated at

2022-04-27 22:20:51 UTC

NP-MRD ID

NP0050884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melosatin A

Description

6,7-Dimethoxy-4-(5-phenylpentyl)-2,3-dihydro-1H-indole-2,3-dione belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Melosatin A is found in Melochia tomentosa . 6,7-Dimethoxy-4-(5-phenylpentyl)-2,3-dihydro-1H-indole-2,3-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512232D          

 26 28  0  0  0  0            999 V2000
   -4.2868    0.8250    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
   -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
   -1.4289    0.8250    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
   -0.0000    0.8250    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    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    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
    2.8579    0.0000    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
   -0.8158   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.2195    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
  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  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2254   -3.7844    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -2.6488    1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.4730    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.3169    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.1257   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    0.0580   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.8106    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.0211    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.8097   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.0261   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7372   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.1390   -1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -1.0485   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.6122   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -0.9973    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.1897    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    0.9178   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    0.7359   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.4492    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -0.5646    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0444   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    1.9575   -0.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    2.8937   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    4.0562   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.2456   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.8055   -1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -3.4688    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -4.2728    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -4.5008    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -2.1450    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.9675   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.4924   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    1.8195    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.2469    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.0372    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.5807    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    2.8270   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.3933   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    2.6842    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.5458   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.6083   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -1.5482   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -2.5550   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4372    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.6888    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439   -1.9880   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -1.2186   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.2620   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900    2.1010   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5 17  2  0
 17 25  1  0
 25 26  2  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 16 11  1  0
 18 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 22 49  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv1533004241512232D          

 26 28  0  0  0  0            999 V2000
   -4.2868    0.8250    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
   -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
   -1.4289    0.8250    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
   -0.0000    0.8250    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    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    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
    2.8579    0.0000    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
   -0.8158   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.2195    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
  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  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCCCC2=CC=CC=C2)=C2C(=O)C(=O)NC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)

> <INCHI_KEY>
YRBBTNSJJXHMPP-UHFFFAOYSA-N

> <FORMULA>
C21H23NO4

> <MOLECULAR_WEIGHT>
353.418

> <EXACT_MASS>
353.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.066263502278666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-(5-phenylpentyl)-2,3-dihydro-1H-indole-2,3-dione

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.156269717000001

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.157555572594848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.567176880923749

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
101.54259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melosatin A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.523  -1.030   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.017  -0.710   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.149  -2.437   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.379  -3.771   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.681  -2.276   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    5   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃NO₄

Average Mass

353.4180 Da

Monoisotopic Mass

353.16271 Da

IUPAC Name

6,7-dimethoxy-4-(5-phenylpentyl)-2,3-dihydro-1H-indole-2,3-dione

Traditional Name

melosatin A

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCCCC2=CC=CC=C2)=C2C(=O)C(=O)NC2=C1OC

InChI Identifier

InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)

InChI Key

YRBBTNSJJXHMPP-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, 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
Melochia tomentosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Anisole
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:6739 )

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	4.08	ALOGPS
logP	5.16	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.54 m³·mol⁻¹	ChemAxon
Polarizability	39.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00001746

Chemspider ID

Not Available

KEGG Compound ID

C09221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melosatin A (NP0050884)

MOL for NP0050884 (Melosatin A)

3D MOL for NP0050884 (Melosatin A)

3D SDF for NP0050884 (Melosatin A)

3D-SDF for NP0050884 (Melosatin A)

PDB for NP0050884 (Melosatin A)

3D PDB for NP0050884 (Melosatin A)

SMILES for NP0050884 (Melosatin A)

INCHI for NP0050884 (Melosatin A)

Structure for NP0050884 (Melosatin A)

3D Structure for NP0050884 (Melosatin A)