NP-MRD: Showing NP-Card for 10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 (NP0218329)

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Record Information

Version

2.0

Created at

2022-09-05 18:57:25 UTC

Updated at

2022-09-05 18:57:25 UTC

NP-MRD ID

NP0218329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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-{[4-({4,5-Dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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. Based on a literature review very few articles have been published on 10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220572D          

 65 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

139147  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052220572D          

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M  END
> <DATABASE_ID>
NP0218329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4C(O)CC4=C6C(C)(O)C7(C)CCC6(CCC54C)C(=O)O7)C3(C)C)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-20-27(51)30(54)31(55)37(60-20)64-34-28(52)23(50)19-59-39(34)63-33-29(53)24(18-48)61-38(32(33)56)62-26-10-11-42(4)25(41(26,2)3)9-12-44(6)36(42)22(49)17-21-35-46(8,58)45(7)14-16-47(35,40(57)65-45)15-13-43(21,44)5/h20,22-34,36-39,48-56,58H,9-19H2,1-8H3

> <INCHI_KEY>
KGGXSSXTQKJNPT-UHFFFAOYSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.62141035147688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <JCHEM_LOGP>
-0.060007645666665416

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333609661888172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876445484949608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774973002035

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
224.3216000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      29.188   2.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.492   1.594   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.955   1.510   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      26.259   0.136   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.721   0.052   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.879   1.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.342   1.257   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.646  -0.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.108  -0.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.412  -1.575   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.254  -2.864   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.875  -1.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.179  -3.033   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.641  -3.117   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.033  -0.369   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.729   1.004   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.887   2.294   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.349   2.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.653   0.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.116   0.752   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.274   2.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.578   0.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.970   3.415   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.128   4.704   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.590   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.894   3.246   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.052   4.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.736   1.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.040   0.583   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.882  -0.707   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.502   0.499   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.661   1.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.038   1.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.959   2.952   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.676   3.576   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.008   1.878   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.419   0.406   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.933  -1.056   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.192   1.371   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.189   2.570   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.391   3.887   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.004   0.443   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.986  -1.097   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.232  -0.486   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.065   4.193   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.608   4.558   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.357   3.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.178   4.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.507   3.499   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.477   5.039   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.767   4.386   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.266   1.089   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.962   2.463   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.500   2.547   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      22.196   3.921   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.733   4.005   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      24.429   5.379   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      24.575   2.715   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      26.113   2.800   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      27.101  -1.153   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      26.405  -2.527   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      28.638  -1.069   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.480  -2.359   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      29.334   0.305   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      30.872   0.389   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   52                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   47                                             
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   40   45                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40                                                            
CONECT   42   37   33   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   32   26   48                                             
CONECT   48   47                                                            
CONECT   49   23   18   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   16    9   53                                                  
CONECT   53   52                                                            
CONECT   54    7   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    6   59                                                  
CONECT   59   58                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄O₁₈

Average Mass

927.0910 Da

Monoisotopic Mass

926.48752 Da

IUPAC Name

10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

Traditional Name

10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4C(O)CC4=C6C(C)(O)C7(C)CCC6(CCC54C)C(=O)O7)C3(C)C)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H74O18/c1-20-27(51)30(54)31(55)37(60-20)64-34-28(52)23(50)19-59-39(34)63-33-29(53)24(18-48)61-38(32(33)56)62-26-10-11-42(4)25(41(26,2)3)9-12-44(6)36(42)22(49)17-21-35-46(8,58)45(7)14-16-47(35,40(57)65-45)15-13-43(21,44)5/h20,22-34,36-39,48-56,58H,9-19H2,1-8H3

InChI Key

KGGXSSXTQKJNPT-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpene lactone
Diterpenoid
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Oxane
Pyran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
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	-0.06	ChemAxon
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	224.32 m³·mol⁻¹	ChemAxon
Polarizability	98.62 Å³	ChemAxon
Number of Rings	9	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

162883633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 (NP0218329)

MOL for NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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 NP0218329 (10-{[4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15,19-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)