NP-MRD: Showing NP-Card for 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate (NP0285842)

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Record Information

Version

2.0

Created at

2022-09-09 14:11:01 UTC

Updated at

2022-09-09 14:11:01 UTC

NP-MRD ID

NP0285842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Fevicordin B 2-gentiobioside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Fevicordin B 2-gentiobioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, fevicordin b 2-gentiobioside has been detected, but not quantified in, fruits. 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate is found in Cyclanthera pedata. This could make fevicordin b 2-gentiobioside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210202D          

 61 66  0  0  0  0            999 V2000
   -2.5386   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 22  1  0  0  0  0
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  7  8  1  0  0  0  0
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 59 60  1  0  0  0  0
M  END

     RDKit          3D

125130  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210202D          

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M  END
> <DATABASE_ID>
NP0285842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

> <INCHI_KEY>
VZFXZQQZJZPIGO-UHFFFAOYSA-N

> <FORMULA>
C43H64O18

> <MOLECULAR_WEIGHT>
868.9575

> <EXACT_MASS>
868.409265244

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.08374067665302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.03775798433333262

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875729355859454

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.228102146237468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
211.04280000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.739  -4.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.739  -5.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.406  -6.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.075  -5.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.075  -4.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.406  -3.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.742  -6.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.588  -5.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.588  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.742  -3.472   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.916  -3.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.916  -1.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.588  -1.173   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.742  -1.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.372  -3.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.269  -2.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.372  -1.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.372   0.072   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.916  -0.398   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.075  -1.173   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.742  -5.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.406  -8.093   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.074  -6.552   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.074  -3.472   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.705   0.840   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.038   0.072   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.371   0.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.704   0.072   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.037   0.840   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.704  -1.469   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.037  -0.698   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.039   0.840   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.372   1.613   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.810  -2.704   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.705   2.381   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.971  -0.722   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.737  -2.060   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.752   0.606   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.407  -2.704   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.407  -1.158   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.743  -0.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.079  -1.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.079  -2.704   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.743  -3.472   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.743  -5.013   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.414  -3.472   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.414  -0.398   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.743   1.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.079   1.924   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.079   3.465   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.743   4.235   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.743   5.779   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.079   6.552   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.414   5.779   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.414   4.235   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.752   3.465   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.752   6.552   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.079   8.093   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.407   6.552   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.074   5.779   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.916  -5.013   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   21                                             
CONECT   11    9   12   15   61                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   20                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   25   32   33                                             
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   10                                                            
CONECT   22    3                                                            
CONECT   23    2                                                            
CONECT   24    1   39                                                       
CONECT   25   18   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   36                                                       
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   16                                                            
CONECT   35   25                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   24   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   39   43   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   50   54   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59                                                            
CONECT   61   11                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Value	Source
6-(5,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetic acid	Generator

Chemical Formula

C₄₃H₆₄O₁₈

Average Mass

868.9575 Da

Monoisotopic Mass

868.40927 Da

IUPAC Name

6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3

InChI Key

VZFXZQQZJZPIGO-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
Cyclanthera pedata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Not Available

Substituents

Not Available

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	1.36	ALOGPS
logP	-0.038	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	211.04 m³·mol⁻¹	ChemAxon
Polarizability	90.08 Å³	ChemAxon
Number of Rings	6	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

HMDB0035296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013963

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

131751699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate (NP0285842)

MOL for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

3D MOL for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

3D SDF for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

3D-SDF for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

PDB for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

3D PDB for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

SMILES for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

INCHI for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

Structure for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)

3D Structure for NP0285842 (6-(2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate)