NP-MRD: Showing NP-Card for 1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0189137)

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Record Information

Version

2.0

Created at

2022-09-04 05:34:26 UTC

Updated at

2022-09-04 05:34:26 UTC

NP-MRD ID

NP0189137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one

Description

14-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one is found in Hintonia latiflora. Based on a literature review very few articles have been published on 14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-17-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207342D          

 49 53  0  0  0  0            999 V2000
   -5.7780    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4053   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
 22 40  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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 47105  1  0
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 49107  1  0
 49108  1  0
 49109  1  0
M  END


  Mrv1652309042207342D          

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    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CCC(=O)C(C)(O)C1(C)C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O12/c1-31(2,46)13-12-23(40)37(9,47)36(8)25(42)15-33(5)22-11-10-18-19(35(22,7)24(41)16-34(33,36)6)14-20(39)29(32(18,3)4)49-30-28(45)27(44)26(43)21(17-38)48-30/h10,19-22,25-30,38-39,42-47H,11-17H2,1-9H3

> <INCHI_KEY>
ABGHAEQSDFKJNU-UHFFFAOYSA-N

> <FORMULA>
C37H60O12

> <MOLECULAR_WEIGHT>
696.875

> <EXACT_MASS>
696.408477372

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.70400402776428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_LOGP>
0.4923791846666642

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72632336659299

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.101493565362883

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6327210760895214

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
178.40030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.786   2.580   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.262   1.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.711   0.608   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.814   1.655   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.739  -0.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.223  -0.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.700  -2.036   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.693  -3.214   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.184  -2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.455  -3.823   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.913  -0.792   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.557  -1.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.960  -2.978   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.436  -1.529   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.906   1.096   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.390   1.368   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.999  -4.697   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   48                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   48                                             
CONECT   18   17                                                            
CONECT   19   17   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27   22   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   23   19   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   17   12   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₁₂

Average Mass

696.8750 Da

Monoisotopic Mass

696.40848 Da

IUPAC Name

14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

Traditional Name

14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-4,13-dihydroxy-1,6,6,11,14,15-hexamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC(=O)C(C)(O)C1(C)C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C37H60O12/c1-31(2,46)13-12-23(40)37(9,47)36(8)25(42)15-33(5)22-11-10-18-19(35(22,7)24(41)16-34(33,36)6)14-20(39)29(32(18,3)4)49-30-28(45)27(44)26(43)21(17-38)48-30/h10,19-22,25-30,38-39,42-47H,11-17H2,1-9H3

InChI Key

ABGHAEQSDFKJNU-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
Hintonia latiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Diterpene glycoside
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Diterpenoid
16-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Acyloin
Monosaccharide
Oxane
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
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	0.49	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	178.4 m³·mol⁻¹	ChemAxon
Polarizability	76.7 Å³	ChemAxon
Number of Rings	5	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

14630604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0189137)

MOL for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0189137 (1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,8-dihydroxy-1,3a,6,6,9b,11a-hexamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)