NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate (NP0186649)

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Record Information

Version

2.0

Created at

2022-09-04 02:34:53 UTC

Updated at

2022-09-04 02:34:53 UTC

NP-MRD ID

NP0186649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

Description

3-(Acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 3-(Acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505352D          

 65 72  0  0  0  0            999 V2000
   -2.0816   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1913   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5893   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5091   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8889   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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  6 34  1  0  0  0  0
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 42 63  1  0  0  0  0
 63 64  2  0  0  0  0
 39 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    2.1621    3.6497   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.6598   -2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    2.3531   -3.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8801    1.7886   -0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007    3.2520   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.2130    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -0.1098    0.6270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8699   -0.0322    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.5365   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0237    0.2762   -2.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9326    2.0658    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1083    0.4612    3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161505352D          

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M  END
> <DATABASE_ID>
NP0186649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)C3=CC=C(O)C=C3OC2=O)C1OC(C)=O)C1=CC=C2C(=O)C34OC3(C(O)CC3(O)CC(C)=CC(=O)C43O)C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)

> <INCHI_KEY>
BYRCKZGAZLSMGB-UHFFFAOYSA-N

> <FORMULA>
C46H43NO18

> <MOLECULAR_WEIGHT>
897.839

> <EXACT_MASS>
897.248013549

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
91.6785200349033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
0.8877156956666674

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.887058494043399

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.714399176759341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.37392520751325

> <JCHEM_POLAR_SURFACE_AREA>
305.51

> <JCHEM_REFRACTIVITY>
227.48000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.886  -0.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.878  -1.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.365  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.357  -2.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.861  -3.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.373  -3.868   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.878  -5.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.869  -6.488   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.373  -7.943   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.357  -6.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.651  -7.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.163  -7.070   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.171  -8.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684  -7.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.692  -9.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -8.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.212  -9.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.725  -9.689   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.229  -8.234   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.733 -10.853   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.245 -10.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.749  -9.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.741  -7.943   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.261  -8.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.765  -7.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.278  -7.070   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.286  -8.234   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.798  -7.943   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.782  -9.689   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.269  -9.980   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.765 -11.435   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.253 -11.726   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.749 -13.181   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.382  -2.704   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.894  -2.995   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.398  -4.450   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.910  -4.741   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.390  -5.614   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.155  -1.831   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.659  -0.376   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.171  -0.085   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.180  -1.249   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.692  -0.958   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.196   0.497   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.700  -2.122   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.708  -3.286   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.196  -3.577   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.204  -4.741   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.700  -6.197   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.716  -4.450   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.220  -2.995   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.229  -4.159   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.733  -2.704   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.237  -1.249   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.229  -0.085   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.716  -0.376   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.708   0.788   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.212  -1.831   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.204  -0.667   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.749  -0.958   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.684  -3.868   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.180  -5.323   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.676  -2.704   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.163  -2.995   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.659  -4.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34    6    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    4   40   64                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   63                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   58                                             
CONECT   46   45   47                                                       
CONECT   47   46   45   48   61                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53   58                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   45   51   59                                             
CONECT   59   58                                                            
CONECT   60   54                                                            
CONECT   61   47   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   42   64                                                  
CONECT   64   63   39   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0,.0,.0,]nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoic acid	Generator
3-(Acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoic acid	Generator

Chemical Formula

C₄₆H₄₃NO₁₈

Average Mass

897.8390 Da

Monoisotopic Mass

897.24801 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CC(OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)C3=CC=C(O)C=C3OC2=O)C1OC(C)=O)C1=CC=C2C(=O)C34OC3(C(O)CC3(O)CC(C)=CC(=O)C43O)C(O)C2=C1O

InChI Identifier

InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)

InChI Key

BYRCKZGAZLSMGB-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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
7-hydroxycoumarin
1-benzopyran
Benzopyran
Tetralin
N-arylamide
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Oxepane
Pyranone
Fatty acid ester
Pyran
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Benzenoid
Heteroaromatic compound
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Lactone
Ketone
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen 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	2.73	ALOGPS
logP	0.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	305.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	227.48 m³·mol⁻¹	ChemAxon
Polarizability	91.68 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

76169772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate (NP0186649)

MOL for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D MOL for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D SDF for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D-SDF for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

PDB for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D PDB for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

SMILES for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

INCHI for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

Structure for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D Structure for NP0186649 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)