NP-MRD: Showing NP-Card for 13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol (NP0269459)

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Record Information

Version

2.0

Created at

2022-09-08 14:56:58 UTC

Updated at

2022-09-08 14:56:58 UTC

NP-MRD ID

NP0269459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol

Description

13-Amino-17-bromo-3,35-dichloro-10-(propan-2-yl)-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]Nonatriaconta-1(35),2,4,6,9(38),11,15(37),16,18,23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 13-Amino-17-bromo-3,35-dichloro-10-(propan-2-yl)-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]Nonatriaconta-1(35),2,4,6,9(38),11,15(37),16,18,23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521362D          

 49 57  0  0  0  0            999 V2000
   11.9285    5.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178    4.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0872    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5765    2.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2459    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0658    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7352    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551    1.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4046    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2541   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9449    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2755    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 48  2  0  0  0  0
 37 49  1  0  0  0  0
 29 49  2  0  0  0  0
 33 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231521362D          

 49 57  0  0  0  0            999 V2000
   11.9285    5.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5551    1.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4046    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2541   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036   -0.9328    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9449    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2755    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    4.8753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    3.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    4.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    5.6005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5332    3.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2673    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    2.7447    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  2  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 48  1  0  0  0  0
 44 48  2  0  0  0  0
 37 49  1  0  0  0  0
 29 49  2  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(N)CC2=CC(Br)=C(O)C(=C2)C23C(O)OC4=C(C=CC=C24)C2=C4C(NC(Cl)=C4C4=C(Cl)N=C(O4)C4=C3OC1=N4)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H26BrCl2N5O6/c1-12(2)23-32-42-24-28(49-32)35(17-9-13(10-18(36)25(17)44)11-19(39)31(45)41-23)16-7-3-6-15(26(16)48-34(35)46)14-5-4-8-20-21(14)22(29(37)40-20)27-30(38)43-33(24)47-27/h3-10,12,19,23,34,40,44,46H,11,39H2,1-2H3,(H,41,45)

> <INCHI_KEY>
HJDVKOGFDJQTMJ-UHFFFAOYSA-N

> <FORMULA>
C35H26BrCl2N5O6

> <MOLECULAR_WEIGHT>
763.43

> <EXACT_MASS>
761.044352

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64277331386214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-(propan-2-yl)-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),15,17,19(37),23(28),24,26,29(36),30,32-tetradecaen-12-one

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
4.910128498867993

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.270563259171288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688303687323849

> <JCHEM_PKA_STRONGEST_BASIC>
8.293496251963832

> <JCHEM_POLAR_SURFACE_AREA>
172.65999999999997

> <JCHEM_REFRACTIVITY>
195.42680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),15,17,19(37),23(28),24,26,29(36),30,32-tetradecaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      22.267   9.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.180   8.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.710   8.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.563   6.724   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      23.476   5.485   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      22.859   4.074   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.389   4.245   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.772   2.834   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      25.303   3.005   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.155   1.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.625   1.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.008  -0.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.477  -0.330   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0      18.860  -1.741   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0      18.564   0.910   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.161   0.274   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.181   2.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.711   2.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.268   3.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.683   4.985   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.567   6.521   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.147   4.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.783   3.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.427   2.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.382   1.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.693   0.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.048   1.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.093   2.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.116   3.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.178   2.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.651   2.682   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.063   4.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.002   5.326   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.723   6.840   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.077   7.574   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      12.279   9.101   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      13.193   6.513   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.315   7.733   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.536   6.795   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.806   7.666   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      16.370   9.143   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.831   9.184   0.000  0.00  0.00           C+0
HETATM   43 Cl   UNK     0      13.959  10.454   0.000  0.00  0.00          Cl+0
HETATM   44  C   UNK     0      18.348   6.535   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      19.662   7.338   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      21.032   6.553   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.415   5.143   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.885   4.971   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.528   5.123   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17   20   28   48                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19   23                                                  
CONECT   29   24   30   49                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42                                                            
CONECT   44   40   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45    4   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   19   44                                                  
CONECT   49   37   29   33                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₆BrCl₂N₅O₆

Average Mass

763.4300 Da

Monoisotopic Mass

761.04435 Da

IUPAC Name

13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-(propan-2-yl)-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),15,17,19(37),23(28),24,26,29(36),30,32-tetradecaen-12-one

Traditional Name

13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),15,17,19(37),23(28),24,26,29(36),30,32-tetradecaen-12-one

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(N)CC2=CC(Br)=C(O)C(=C2)C23C(O)OC4=C(C=CC=C24)C2=C4C(NC(Cl)=C4C4=C(Cl)N=C(O4)C4=C3OC1=N4)=CC=C2

InChI Identifier

InChI=1S/C35H26BrCl2N5O6/c1-12(2)23-32-42-24-28(49-32)35(17-9-13(10-18(36)25(17)44)11-19(39)31(45)41-23)16-7-3-6-15(26(16)48-34(35)46)14-5-4-8-20-21(14)22(29(37)40-20)27-30(38)43-33(24)47-27/h3-10,12,19,23,34,40,44,46H,11,39H2,1-2H3,(H,41,45)

InChI Key

HJDVKOGFDJQTMJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
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	5.63	ALOGPS
logP	4.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	195.43 m³·mol⁻¹	ChemAxon
Polarizability	72.64 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

14808833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

3D MOL for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

3D SDF for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

3D-SDF for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

PDB for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

3D PDB for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

SMILES for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)

INCHI for NP0269459 (13-amino-17-bromo-3,35-dichloro-10-isopropyl-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.1²,⁵.1⁶,⁹.1¹⁵,¹⁹.0⁷,²⁰.0²⁰,²⁴.0²³,²⁸.0³³,³⁶]nonatriaconta-1(35),2,4,6,9(38),11,15,17,19(37),23(28),24,26,29(36),30,32-pentadecaene-12,18,21-triol)