NP-MRD: Showing NP-Card for [16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate (NP0180539)

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Record Information

Version

2.0

Created at

2022-09-03 18:54:58 UTC

Updated at

2022-09-03 18:54:58 UTC

NP-MRD ID

NP0180539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate

Description

[16,21,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-trien-9-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate is found in Chloranthus multistachys. [16,21,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]Heptacosa-1(27),5,25-trien-9-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518072D          

 42 50  0  0  0  0            999 V2000
    8.9764    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6966    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 41  1  0  0  0  0
 38 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231518072D          

 42 50  0  0  0  0            999 V2000
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    4.0083    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -3.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -2.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
 24 41  1  0  0  0  0
 29 41  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1C2CC2C2(C)C1CC1=C(CO)C(=O)OC11C2CC2(O)C3CC3C3(C)C(O)C4(O)OC(=O)C(C)=C4C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-11-22-23-24-29(4,27(37)32(22,39)42-25(11)35)19-7-20(19)30(24,38)8-21-28(3)16-5-13(16)15(10-40-12(2)34)17(28)6-18-14(9-33)26(36)41-31(18,21)23/h13,15-17,19-21,27,33,37-39H,5-10H2,1-4H3

> <INCHI_KEY>
YVBZZMQKQQLIAH-UHFFFAOYSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.061849148061654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.12604552600000157

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.354121600485644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281100890690356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8609271380187256

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
143.9908

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      16.756   4.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.277   4.183   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.166   5.249   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.910   2.687   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.431   2.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.064   0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.058  -0.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.786  -1.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.246  -1.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.751  -1.356   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.023  -2.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.638   0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.251   0.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.978  -0.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.482   0.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.900   1.778   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.844   2.995   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.671  -0.957   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.135  -1.070   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.500  -1.991   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.091  -1.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.477  -2.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.590  -3.757   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.316  -4.623   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.625  -5.434   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.107  -6.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.586  -7.598   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.592  -6.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.656  -4.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.610  -5.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.269  -4.148   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.996  -5.014   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.157  -2.612   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.799  -3.340   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.940  -1.668   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.461  -0.219   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.596   1.054   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.001  -0.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.430  -1.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.817  -2.417   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.930  -3.953   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.945   0.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10                                                  
CONECT   10    9   11   12   22                                             
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22   40                                             
CONECT   22   21   10   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   41                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26   29                                                  
CONECT   29   28   30   31   41                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   33   40                                                  
CONECT   40   39   21   41                                                  
CONECT   41   40   24   29                                                  
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

View in JSmol

Synonyms

Value	Source
[16,21,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0,.0,.0,.0,.0,.0,.0,]heptacosa-1(27),5,25-trien-9-yl]methyl acetic acid	Generator
[16,21,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₀

Average Mass

580.6300 Da

Monoisotopic Mass

580.23085 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1C2CC2C2(C)C1CC1=C(CO)C(=O)OC11C2CC2(O)C3CC3C3(C)C(O)C4(O)OC(=O)C(C)=C4C1=C23

InChI Identifier

InChI=1S/C32H36O10/c1-11-22-23-24-29(4,27(37)32(22,39)42-25(11)35)19-7-20(19)30(24,38)8-21-28(3)16-5-13(16)15(10-40-12(2)34)17(28)6-18-14(9-33)26(36)41-31(18,21)23/h13,15-17,19-21,27,33,37-39H,5-10H2,1-4H3

InChI Key

YVBZZMQKQQLIAH-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
Chloranthus multistachys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
2-furanone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	0.97	ALOGPS
logP	-0.13	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.99 m³·mol⁻¹	ChemAxon
Polarizability	59.06 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75214754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate (NP0180539)

MOL for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

3D MOL for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

3D SDF for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

3D-SDF for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

PDB for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

3D PDB for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

SMILES for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

INCHI for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

Structure for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)

3D Structure for NP0180539 ([16,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-9-yl]methyl acetate)