NP-MRD: Showing NP-Card for 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one (NP0274623)

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Record Information

Version

2.0

Created at

2022-09-08 22:05:20 UTC

Updated at

2022-09-08 22:05:21 UTC

NP-MRD ID

NP0274623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one

Description

10-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-17-en-22-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one is found in Ilex kaushue. 10-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-17-en-22-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505222D          

 55 62  0  0  0  0            999 V2000
    7.4978    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484    2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   -1.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229   -1.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2999   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -3.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489   -0.2808    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
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 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 41 54  1  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241505222D          

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 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC(O)C2=C3C(C)(O)C4(C)CCC3(CCC12C)C(=O)O4)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-32-29(48)30(20(44)18-51-32)54-33-28(47)27(46)26(45)21(17-42)52-33/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3

> <INCHI_KEY>
CPQQAPBZLQCTAE-UHFFFAOYSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.33955403844479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.741871763333336

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443025493562384

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936015787068406

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653348002

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
193.375

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one

> <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      13.996   5.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.210   3.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.675   3.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.932   2.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.116   0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.576   0.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.854   2.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.037   0.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.671   3.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.948   4.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.409   4.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.593   3.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.870   5.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.315   2.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.498   0.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.959   1.053   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.143  -0.252   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.237   2.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.650   2.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.087   0.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.609   0.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.134  -0.891   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.372   0.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.777  -1.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.123   1.372   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.724   2.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.678   3.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.690   4.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.232   5.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.054   3.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.390   5.222   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.920   3.403   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.892   4.549   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.443   1.747   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.471   2.087   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.194   0.727   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.733   0.673   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.455  -0.687   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.638  -1.993   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.361  -3.353   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.099  -1.939   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.283  -3.244   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.744  -3.190   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.021  -1.830   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.482  -1.776   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.760  -0.416   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.221  -0.361   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.666  -3.081   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.127  -3.027   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.388  -4.441   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.572  -5.747   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.927  -4.496   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.650  -5.856   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.377  -0.579   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.838  -0.524   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   34                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   12   18   31                                             
CONECT   31   30                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   23                                                       
CONECT   35    4   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   36   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₄

Average Mass

780.9490 Da

Monoisotopic Mass

780.42961 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2CC(O)C2=C3C(C)(O)C4(C)CCC3(CCC12C)C(=O)O4)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-32-29(48)30(20(44)18-51-32)54-33-28(47)27(46)26(45)21(17-42)52-33/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3

InChI Key

CPQQAPBZLQCTAE-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
Ilex kaushue	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.19	ALOGPS
logP	0.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	193.38 m³·mol⁻¹	ChemAxon
Polarizability	84.34 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	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

73006030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one (NP0274623)

MOL for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

3D MOL for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

3D SDF for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

3D-SDF for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

PDB for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

3D PDB for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

SMILES for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

INCHI for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

Structure for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)

3D Structure for NP0274623 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one)