NP-MRD: Showing NP-Card for (1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0178549)

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Record Information

Version

2.0

Created at

2022-09-03 16:34:01 UTC

Updated at

2022-09-03 16:34:01 UTC

NP-MRD ID

NP0178549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

CHEMBL136358 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. (1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Helleborus orientalis. Based on a literature review very few articles have been published on CHEMBL136358.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218342D          

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M  END

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M  END


  Mrv1652309032218342D          

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    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0178549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O11/c1-15-23(34)24(35)25(36)26(40-15)41-17-5-9-28(14-31)18-6-8-27(2)22(16-3-4-21(33)39-13-16)20(32)12-30(27,38)19(18)7-10-29(28,37)11-17/h3-4,13-15,17-20,22-26,32,34-38H,5-12H2,1-2H3/t15-,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28-,29-,30-/m0/s1

> <INCHI_KEY>
QRFYVPVSGUSPHI-SEIYVQFCSA-N

> <FORMULA>
C30H42O11

> <MOLECULAR_WEIGHT>
578.655

> <EXACT_MASS>
578.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.70275370519412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14S,15R)-7,11,13-trihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_LOGP>
-1.027740402666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.157634815816671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211374117570479

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9057798718150805

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
143.1835

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14S,15R)-7,11,13-trihydroxy-15-methyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.247   1.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.772   0.832   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.353  -0.595   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.759  -9.644   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12   33                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   15   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   12   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    9   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    6                                                       
CONECT   36    4   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₁

Average Mass

578.6550 Da

Monoisotopic Mass

578.27271 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H42O11/c1-15-23(34)24(35)25(36)26(40-15)41-17-5-9-28(14-31)18-6-8-27(2)22(16-3-4-21(33)39-13-16)20(32)12-30(27,38)19(18)7-10-29(28,37)11-17/h3-4,13-15,17-20,22-26,32,34-38H,5-12H2,1-2H3/t15-,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28-,29-,30-/m0/s1

InChI Key

QRFYVPVSGUSPHI-SEIYVQFCSA-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
Helleborus orientalis	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
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Monosaccharide
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	-1	ChemAxon
pKa (Strongest Acidic)	12.21	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

8161221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0178549)

MOL for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0178549 ((1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)