NP-MRD: Showing NP-Card for 7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (NP0328175)

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Record Information

Version

1.0

Created at

2022-09-12 11:24:44 UTC

Updated at

2022-09-12 11:24:44 UTC

NP-MRD ID

NP0328175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

Description

7-Ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one 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. 7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is found in Sagenomella striatispora. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on 7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213242D          

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M  END

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  5 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  1
 17 63  1  1
 18 64  1  0
 18 65  1  0
 20 66  1  6
 22 67  1  1
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  6
 26 72  1  0
 27 73  1  1
 28 74  1  0
 29 75  1  1
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  1
 34 80  1  0
 35 81  1  1
 36 82  1  0
 37 83  1  6
 38 84  1  0
 39 85  1  6
 40 86  1  0
 41 87  1  0
 41 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
  2 49  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309122213242D          

 46 50  0  0  0  0            999 V2000
   -2.7427   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -3.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -4.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144   -5.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -5.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -6.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -6.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -7.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -6.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -6.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -5.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -3.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC2C(=C1)C(=O)CC1C(C)(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)CC21C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O14/c1-5-30(2)7-6-15-14(9-30)16(34)8-20-31(15,3)10-17(35)27(42)32(20,4)13-44-29-26(41)24(39)22(37)19(46-29)12-43-28-25(40)23(38)21(36)18(11-33)45-28/h5,9,15,17-29,33,35-42H,1,6-8,10-13H2,2-4H3

> <INCHI_KEY>
LYJQMFCBONDGBM-UHFFFAOYSA-N

> <FORMULA>
C32H50O14

> <MOLECULAR_WEIGHT>
658.738

> <EXACT_MASS>
658.32005629

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.30885765659941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

> <JCHEM_LOGP>
-1.9199485033333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.413653598397975

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902186515964603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162109312007768

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
158.78910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.120  -4.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.387  -2.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.387  -0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.897  -5.541   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.493   1.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.033  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.029  -3.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.776  -4.413   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.136  -5.136   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.190  -6.675   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.550  -7.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.603  -8.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.963  -9.660   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.269  -8.844   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.629  -9.567   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.935  -8.751   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.295  -9.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.601  -8.658   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.960  -9.381   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.348 -11.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.708 -11.736   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.042 -11.829   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.096 -13.368   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.683 -11.106   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.377 -11.922   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.297  -9.753   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.351 -11.292   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.938  -9.030   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.632  -9.846   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.884  -7.491   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.524  -6.768   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   46                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13   44                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   24   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   22   43                                                  
CONECT   43   42                                                            
CONECT   44   11    6   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₄

Average Mass

658.7380 Da

Monoisotopic Mass

658.32006 Da

IUPAC Name

7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

Traditional Name

7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

CAS Registry Number

Not Available

SMILES

CC1(CCC2C(=C1)C(=O)CC1C(C)(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)CC21C)C=C

InChI Identifier

InChI=1S/C32H50O14/c1-5-30(2)7-6-15-14(9-30)16(34)8-20-31(15,3)10-17(35)27(42)32(20,4)13-44-29-26(41)24(39)22(37)19(46-29)12-43-28-25(40)23(38)21(36)18(11-33)45-28/h5,9,15,17-29,33,35-42H,1,6-8,10-13H2,2-4H3

InChI Key

LYJQMFCBONDGBM-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
Sagenomella striatispora	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

Diterpene glycoside
Steroidal glycoside
Pimarane diterpenoid
Diterpenoid
Hydroxysteroid
12-hydroxysteroid
Terpene glycoside
Phenanthrene
Hydrophenanthrene
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.79 m³·mol⁻¹	ChemAxon
Polarizability	68.31 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

162915050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for 7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (NP0328175)

MOL for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D MOL for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D SDF for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D-SDF for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

PDB for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D PDB for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

SMILES for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

INCHI for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

Structure for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)

3D Structure for NP0328175 (7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one)