NP-MRD: Showing NP-Card for 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid (NP0210072)

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Record Information

Version

2.0

Created at

2022-09-05 07:44:05 UTC

Updated at

2022-09-05 07:44:05 UTC

NP-MRD ID

NP0210072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

Description

9-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-dodecahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid is found in Citrus aurantium. 9-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-dodecahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508322D          

 46 51  0  0  0  0            999 V2000
    8.0756    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5853   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983   -0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161508322D          

 46 51  0  0  0  0            999 V2000
    8.0756    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3983   -0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    1.2707    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 21 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC2C3(C)C(CC(=O)C2(C)C11OC1C(O)=O)C(C)(C)OC(=O)CC3O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-28(2)17-10-19(35)31(5)16(30(17,4)18(34)11-20(36)45-28)6-8-29(3,32(31)25(46-32)26(40)41)24(14-7-9-42-13-14)44-27-23(39)22(38)21(37)15(12-33)43-27/h7,9,13,15-18,21-25,27,33-34,37-39H,6,8,10-12H2,1-5H3,(H,40,41)

> <INCHI_KEY>
RXNOYQITMDJAFP-UHFFFAOYSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.72285786872865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-dodecahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.14095195499999646

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.207363496489224

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.016921736542742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083688337913

> <JCHEM_POLAR_SURFACE_AREA>
225.95

> <JCHEM_REFRACTIVITY>
152.36010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

> <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      15.075   2.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.181   0.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.157   1.916   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.602   0.173   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.026  -1.308   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.544  -1.569   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.132  -2.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.594  -2.645   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.002  -4.067   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.571  -1.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.197  -2.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.832   0.023   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.648   1.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.203   0.475   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.019   1.460   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.942  -1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.758  -0.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.126  -2.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.865  -3.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.420  -4.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.236  -3.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.787  -2.573   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.472  -4.430   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.932  -4.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.156  -3.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.920  -1.769   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.145  -0.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.909   0.898   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.133   2.228   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.605  -0.445   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.829   0.885   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.840  -1.782   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.300  -1.789   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.616  -3.113   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.852  -4.450   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.247  -5.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.779  -5.915   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.106  -7.420   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.776  -8.196   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.627  -7.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.497  -1.575   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.979  -1.314   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.964  -0.131   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.225   1.387   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.435   2.340   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.041   2.372   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   12                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   41                                             
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   41                                             
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   21   16   42   43                                             
CONECT   42   41   43                                                       
CONECT   43   42   41   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
9-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-dodecahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylate	Generator

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

9-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-dodecahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

Traditional Name

9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CCC2C3(C)C(CC(=O)C2(C)C11OC1C(O)=O)C(C)(C)OC(=O)CC3O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1

InChI Identifier

InChI=1S/C32H44O14/c1-28(2)17-10-19(35)31(5)16(30(17,4)18(34)11-20(36)45-28)6-8-29(3,32(31)25(46-32)26(40)41)24(14-7-9-42-13-14)44-27-23(39)22(38)21(37)15(12-33)43-27/h7,9,13,15-18,21-25,27,33-34,37-39H,6,8,10-12H2,1-5H3,(H,40,41)

InChI Key

RXNOYQITMDJAFP-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

Species Name	Source	Reference
Citrus aurantium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Isoquinolone
Aromatic monoterpenoid
N-alkylindole
Monoterpenoid
3-alkylindole
Indolizidine
Indole
Anisole
Piperidinedione
Alkyl aryl ether
Delta-lactam
Piperidinone
Benzenoid
Piperidine
Substituted pyrrole
Heteroaromatic compound
Tertiary alcohol
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Ketone
1,2-diol
Carboxamide group
Lactam
Secondary alcohol
Azacycle
Carboxylic acid derivative
Ether
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic oxygen 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	1.04	ALOGPS
logP	0.14	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.36 m³·mol⁻¹	ChemAxon
Polarizability	64.72 Å³	ChemAxon
Number of Rings	6	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

14313523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid (NP0210072)

MOL for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

3D MOL for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

3D SDF for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

3D-SDF for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

PDB for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

3D PDB for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

SMILES for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

INCHI for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

Structure for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)

3D Structure for NP0210072 (9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-1-hydroxy-5,5,7a,9,11b-pentamethyl-3,7-dioxo-hexahydro-1h-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid)