NP-MRD: Showing NP-Card for 12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone (NP0301009)

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Record Information

Version

2.0

Created at

2022-09-10 13:43:35 UTC

Updated at

2022-09-10 13:43:35 UTC

NP-MRD ID

NP0301009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone

Description

ACMC-20dirk belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone is found in Talaromyces verruculosus. ACMC-20dirk is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505022D          

 47 49  0  0  0  0            999 V2000
    0.7988    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 47  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261505022D          

 47 49  0  0  0  0            999 V2000
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    5.4624    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104   -1.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422   -2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -3.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023   -3.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -3.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.3410    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OCC(O)CC(=O)OC(C)CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3

> <INCHI_KEY>
UQFKAQNXJTZJAU-UHFFFAOYSA-N

> <FORMULA>
C32H38O15

> <MOLECULAR_WEIGHT>
662.641

> <EXACT_MASS>
662.221070524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.85399009033498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
4.737596744666666

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.798652364477679

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208735534316505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1567458152509236

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
161.0064

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.491   3.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.891   1.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.329   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.927   1.820   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.199   3.336   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.124   0.852   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.562   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.759   0.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.520  -1.084   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.197   0.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.394   0.022   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.155  -1.499   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.831   0.575   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.029  -0.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.466   0.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.790  -1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.987  -2.882   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.424  -2.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.622  -3.297   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.059  -2.744   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.383  -4.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.945  -5.371   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.706  -6.893   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.748  -4.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.310  -4.956   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.071  -6.478   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.113  -3.988   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.676  -4.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.436  -6.063   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.478  -3.573   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.041  -4.127   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.801  -5.648   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.843  -3.159   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.406  -3.712   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.166  -5.233   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.208  -2.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.771  -3.297   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.531  -4.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.094  -5.371   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.855  -6.893   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.104  -4.403   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.136  -2.882   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.062  -1.914   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.573  -2.329   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.763  -0.654   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.262  -0.300   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.923   0.637   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₅

Average Mass

662.6410 Da

Monoisotopic Mass

662.22107 Da

IUPAC Name

12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone

Traditional Name

12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone

CAS Registry Number

Not Available

SMILES

CC1CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)OCC(O)CC(=O)OC(C)CC2=CC(O)=CC(O)=C2C(=O)OC(C)CC(=O)O1

InChI Identifier

InChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3

InChI Key

UQFKAQNXJTZJAU-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
Talaromyces verruculosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	2.43	ALOGPS
logP	4.74	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	161.01 m³·mol⁻¹	ChemAxon
Polarizability	63.85 Å³	ChemAxon
Number of Rings	3	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

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

71317626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone (NP0301009)

MOL for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

3D MOL for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

3D SDF for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

3D-SDF for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

PDB for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

3D PDB for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

SMILES for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

INCHI for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

Structure for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)

3D Structure for NP0301009 (12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.0¹⁰,¹⁵]tritriaconta-1(33),10,12,14,29,31-hexaene-2,6,16,20,25-pentone)