NP-MRD: Showing NP-Card for (1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0279043)

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Record Information

Version

2.0

Created at

2022-09-09 04:17:19 UTC

Updated at

2022-09-09 04:17:19 UTC

NP-MRD ID

NP0279043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

CHEMBL2337721 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. (1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Hosta longipes. Based on a literature review very few articles have been published on CHEMBL2337721.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206172D          

 43 47  0  0  1  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 43 97  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  1
 13 61  1  1
 14 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  6
 17 66  1  0
 18 67  1  1
 19 68  1  0
 20 69  1  6
 21 70  1  0
M  END


  Mrv1652309092206172D          

 43 47  0  0  1  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7082   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1371   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8516   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227   -2.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1371   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7082   -4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2792   -3.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048   -3.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22  2  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 26 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0279043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O10/c1-16(15-42-31-30(41)29(40)28(39)25(14-34)43-31)5-8-23(36)17(2)27-24(37)12-22-20-7-6-18-11-19(35)9-10-32(18,3)21(20)13-26(38)33(22,27)4/h11,16-17,20-31,34,36-41H,5-10,12-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
KBOYYAOBNDMUQQ-GILNANDQSA-N

> <FORMULA>
C33H54O10

> <MOLECULAR_WEIGHT>
610.785

> <EXACT_MASS>
610.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19885571256756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,13S,14R,15S,16R)-13,16-dihydroxy-14-[(2S,3S,6R)-3-hydroxy-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_LOGP>
0.7022337853333319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173558231117926

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207826504492798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822876353783051

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
158.53060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,13S,14R,15S,16R)-13,16-dihydroxy-14-[(2S,3S,6R)-3-hydroxy-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.653  -5.330   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.654  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.321  -3.020   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.655  -3.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.989  -3.020   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.322  -3.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.656  -3.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.990  -3.790   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.322  -5.330   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.656  -6.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.989  -6.100   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.989  -7.640   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.655  -5.330   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.321  -6.100   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.969  -6.352   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.133  -0.555   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   42                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   42                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   27   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   26   22   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₀

Average Mass

610.7850 Da

Monoisotopic Mass

610.37170 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H54O10/c1-16(15-42-31-30(41)29(40)28(39)25(14-34)43-31)5-8-23(36)17(2)27-24(37)12-22-20-7-6-18-11-19(35)9-10-32(18,3)21(20)13-26(38)33(22,27)4/h11,16-17,20-31,34,36-41H,5-10,12-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,32+,33-/m1/s1

InChI Key

KBOYYAOBNDMUQQ-GILNANDQSA-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
Hosta longipes	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

Substituents

Steroidal glycoside
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Delta-4-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
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

External Links

HMDB ID

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29418054

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71568834

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General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0279043)

MOL for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0279043 ((1r,2s,3as,3br,9ar,9bs,11r,11as)-2,11-dihydroxy-1-[(2s,3s,6r)-3-hydroxy-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)