NP-MRD: Showing NP-Card for 5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one (NP0228215)

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Record Information

Version

2.0

Created at

2022-09-06 07:46:47 UTC

Updated at

2022-09-06 07:46:48 UTC

NP-MRD ID

NP0228215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one

Description

5-{11-Hydroxy-5-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl}-2H-pyran-2-one belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one is found in Drimia altissima and Drimia elata. 5-{11-Hydroxy-5-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl}-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519422D          

 59 66  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
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M  END

     RDKit          3D

121128  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0228215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC3CCC4(C)C5CCC6(C)C(CCC6(O)C5CCC4=C3)C3=COC(=O)C=C3)OC(C)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3

> <INCHI_KEY>
VZARJLMRDRMOAU-UHFFFAOYSA-N

> <FORMULA>
C42H62O17

> <MOLECULAR_WEIGHT>
838.941

> <EXACT_MASS>
838.398700536

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.55946122793603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{11-hydroxy-5-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.19159752133333546

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231907090740235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.782531972347899

> <JCHEM_PKA_STRONGEST_BASIC>
0.29577881006923845

> <JCHEM_POLAR_SURFACE_AREA>
263.75

> <JCHEM_REFRACTIVITY>
203.33720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{11-hydroxy-5-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.716  -2.580   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.239  -4.028   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.246  -5.205   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.769  -6.654   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.247   1.042   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.772   0.832   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.798 -11.363   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.282 -11.092   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.290 -12.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.226 -11.998   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.749 -10.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.813 -13.718   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.180 -14.895   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.329 -13.989   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.852 -15.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.322 -12.811   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.838 -13.082   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.285  -6.925   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.809  -8.373   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.278  -5.747   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.794  -6.019   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.755  -4.299   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -9.748  -3.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   30                                                  
CONECT   30   29   11                                                       
CONECT   31   21   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38    9   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
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    4   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    2   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₁₇

Average Mass

838.9410 Da

Monoisotopic Mass

838.39870 Da

IUPAC Name

5-{11-hydroxy-5-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC3CCC4(C)C5CCC6(C)C(CCC6(O)C5CCC4=C3)C3=COC(=O)C=C3)OC(C)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3

InChI Key

VZARJLMRDRMOAU-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
Drimia altissima	LOTUS Database	35616633
Drimia elata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Oxane
Pyran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Primary alcohol
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	-0.13	ALOGPS
logP	-0.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	203.34 m³·mol⁻¹	ChemAxon
Polarizability	87.56 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	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

78172248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one (NP0228215)

MOL for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D MOL for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D SDF for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D-SDF for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

PDB for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D PDB for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

SMILES for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

INCHI for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

Structure for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)

3D Structure for NP0228215 (5-{3a-hydroxy-7-[(3-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9a,11a-dimethyl-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}pyran-2-one)